Citations (135)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (14)
Rekha Choudhary, Vinayak Walhekar, Amol Muthal, Dilip Kumar, Chandrakant Bagul & Ravindra Kulkarni. (2023) Machine learning facilitated structural activity relationship approach for the discovery of novel inhibitors targeting EGFR. Journal of Biomolecular Structure and Dynamics 41:22, pages 12445-12463.
Read now
Read now
Deepika Yadav, Bhartendu Nath Mishra & Feroz Khan. (2019) 3D-QSAR and docking studies on ursolic acid derivatives for anticancer activity based on bladder cell line T24 targeting NF-kB pathway inhibition. Journal of Biomolecular Structure and Dynamics 37:14, pages 3822-3837.
Read now
Read now
M.H. Keshavarz & A.R. Akbarzadeh. (2019) A simple approach for assessment of toxicity of nitroaromatic compounds without using complex descriptors and computer codes. SAR and QSAR in Environmental Research 30:5, pages 347-361.
Read now
Read now
El Ghalia Hadaji, Mohamed Bourass, Abdelkarim Ouammou & Mohammed Bouachrine. (2017) 3D-QSAR models to predict anti-cancer activity on a series of protein P38 MAP kinase inhibitors. Journal of Taibah University for Science 11:3, pages 392-407.
Read now
Read now
V. Prachayasittikul, A. Worachartcheewan, A. P. Toropova, A. A. Toropov, N. Schaduangrat, V. Prachayasittikul & C. Nantasenamat. (2017) Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors. SAR and QSAR in Environmental Research 28:1, pages 1-16.
Read now
Read now
Marzio Pennisi, Giulia Russo, Valentina Di Salvatore, Saverio Candido, Massimo Libra & Francesco Pappalardo. (2016) Computational modeling in melanoma for novel drug discovery. Expert Opinion on Drug Discovery 11:6, pages 609-621.
Read now
Read now
Marina Candido Primi, Vinícius Gonçalves Maltarollo, Juliana Gallottini Magalhães, Matheus Malta de Sá, Carlota Oliveira Rangel-Yagui & Gustavo Henrique Goulart Trossini. (2016) Convergent QSAR studies on a series of NK3 receptor antagonists for schizophrenia treatment. Journal of Enzyme Inhibition and Medicinal Chemistry 31:2, pages 283-294.
Read now
Read now
Angélica Nakagawa Lima, Eric Allison Philot, Gustavo Henrique Goulart Trossini, Luis Paulo Barbour Scott, Vinícius Gonçalves Maltarollo & Kathia Maria Honorio. (2016) Use of machine learning approaches for novel drug discovery. Expert Opinion on Drug Discovery 11:3, pages 225-239.
Read now
Read now
Mohd Salman Sisir Nandi. (2015) QSAR and pharmacophore modeling of aminopyridazine derivatives of γ-aminobutyric acid as selective GABA-A receptor antagonists against induced coma. Research and Reports in Medicinal Chemistry 5, pages 49-60.
Read now
Read now
Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Napat Songtawee, Teerawat Monnor, Supaluk Prachayasittikul, Virapong Prachayasittikul & Chanin Nantasenamat. (2015) Navigating the chemical space of dipeptidyl peptidase-4 inhibitors. Drug Design, Development and Therapy 9, pages 4515-4549.
Read now
Read now
Prasit Mandi, Watshara Shoombuatong, Chuleeporn Phanus-umporn, Chartchalerm Isarankura-Na-Ayudhya, Virapong Prachayasittikul, Leif Bülow & Chanin Nantasenamat. (2015) Exploring the origins of structure–oxygen affinity relationship of human haemoglobin allosteric effector. Molecular Simulation 41:15, pages 1283-1291.
Read now
Read now
Chanin Nantasenamat & Virapong Prachayasittikul. (2015) Maximizing computational tools for successful drug discovery. Expert Opinion on Drug Discovery 10:4, pages 321-329.
Read now
Read now
Samir Chtita, Majdouline Larif, Mounir Ghamali, Mohammed Bouachrine & Tahar Lakhlifi. (2015) Quantitative structure–activity relationship studies of dibenzo[a,d]cycloalkenimine derivatives for non-competitive antagonists of N-methyl-d-aspartate based on density functional theory with electronic and topological descriptors. Journal of Taibah University for Science 9:2, pages 143-154.
Read now
Read now
Icilio Cavero & Henry Holzgrefe. (2014) Comprehensive in vitro Proarrhythmia Assay, a novel in vitro/in silico paradigm to detect ventricular proarrhythmic liability: a visionary 21st century initiative. Expert Opinion on Drug Safety 13:6, pages 745-758.
Read now
Read now
Articles from other publishers (121)
Zhiwen Ge, Sheng Feng, Changchang Ma, Kai Wei, Kan Hu, Weijie Zhang, Xiaojun Dai, Lufang Fan & Jinghao Hua. (2024) Quantifying and comparing the effects of key chemical descriptors on metal–organic frameworks water stability with CatBoost and SHAP. Microchemical Journal 196, pages 109625.
Crossref
Crossref
Borakha Bura Gohain, Urvashee Gogoi, Aparoop Das & Sanchaita Rajkhowa. (2023) Enhancing cancer drug development with xanthone derivatives: A QSAR approach and comparative molecular docking investigations. South African Journal of Botany 163, pages 294-310.
Crossref
Crossref
Md Hosne Mobarak, Mariam Akter Mimona, Md. Aminul Islam, Nayem Hossain, Fatema Tuz Zohura, Ibnul Imtiaz & Md Israfil Hossain Rimon. (2023) Scope of machine learning in materials research—A review. Applied Surface Science Advances 18, pages 100523.
Crossref
Crossref
Mehdi Paykan Heyrati, Zahra Ghorbanali, Mohammad Akbari, Ghasem Pishgahi & Fatemeh Zare-Mirakabad. (2023) BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representation. ACS Omega 8:47, pages 44757-44772.
Crossref
Crossref
Rui Zhang, Jiawang Zhang, Qiaochuan Chen, Bing Wang, Yi Liu, Quan Qian, Deng Pan, Jinhua Xia, Yinggang Wang & Yuexing Han. (2023) A literature-mining method of integrating text and table extraction for materials science publications. Computational Materials Science 230, pages 112441.
Crossref
Crossref
Bita Farhadi, Jiaxue You, Dexu Zheng, Lu Liu, Sajian Wu, Jianxun Li, Zhipeng Li, Kai Wang & Shengzhong Liu. (2023) Machine learning for fast development of advanced energy materials. Next Materials 1:3, pages 100025.
Crossref
Crossref
Nadim Ferdous, Mahjerin Nasrin Reza, Mohammad Uzzal Hossain, Shahin Mahmud, Suhami Napis, Kamal Chowdhury & A. K. M. Mohiuddin. (2023) Mpropred: A machine learning (ML) driven Web-App for bioactivity prediction of SARS-CoV-2 main protease (Mpro) antagonists. PLOS ONE 18:6, pages e0287179.
Crossref
Crossref
Gwangmin Kim & Doheon Lee. (2023) Reverse tracking from drug-induced transcriptomes through multilayer molecular networks reveals hidden drug targets. Computers in Biology and Medicine 158, pages 106881.
Crossref
Crossref
Luis Puerta, Henry Labrador & Mario Arnías. (2023) Comparación del desempeño de una red neural artificial y regresión lineal múltiple en la predicción de la actividad biológica de análogos de la cocaína a partir de descriptores moleculares. Revista Ingeniería UC 29:3, pages 274-278.
Crossref
Crossref
Zahra Ghorbanali, Fatemeh Zare-Mirakabad, Mohammad Akbari, Najmeh Salehi & Ali Masoudi-Nejad. (2023) DrugRep-KG: Toward Learning a Unified Latent Space for Drug Repurposing Using Knowledge Graphs. Journal of Chemical Information and Modeling 63:8, pages 2532-2545.
Crossref
Crossref
Magdalena Wiercioch & Johannes Kirchmair. (2023) DNN-PP: A novel Deep Neural Network approach and its applicability in drug-related property prediction. Expert Systems with Applications 213, pages 119055.
Crossref
Crossref
Muhammad Ishfaq, Ziaur Rahman, Muhammad Aamir, Ihsan Ali, Yurong Guan & Zhihua Hu. (2022) Insight into potent TLR2 inhibitors for the treatment of disease caused by Mycoplasma pneumoniae based on machine learning approaches. Molecular Diversity 27:1, pages 371-387.
Crossref
Crossref
Chanin Nantasenamat, Avratanu Biswas, J.M. Nápoles-Duarte, Mitchell I. Parker & Roland L. DunbrackJrJr. 2023. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development
679
699
.
Suman K. Chakravarti. 2023. Big Data Analytics in Chemoinformatics and Bioinformatics. Big Data Analytics in Chemoinformatics and Bioinformatics
391
405
.
Tianyi Jiang, Zeyu Wang, Jinhuan Wang, Jiafei Shao & Qi Xuan. 2023. Big Data and Social Computing. Big Data and Social Computing
389
402
.
Taiwo W. Quadri, Lukman O. Olasunkanmi, Omolola E. Fayemi, Ekemini D. Akpan, Han-Seung Lee, Hassane Lgaz, Chandrabhan Verma, Lei Guo, Savaş Kaya & Eno E. Ebenso. (2022) Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids. Computational Materials Science 214, pages 111753.
Crossref
Crossref
Nagababu Andraju, Greg W. Curtzwiler, Yun Ji, Evguenii Kozliak & Prakash Ranganathan. (2022) Machine-Learning-Based Predictions of Polymer and Postconsumer Recycled Polymer Properties: A Comprehensive Review. ACS Applied Materials & Interfaces 14:38, pages 42771-42790.
Crossref
Crossref
Martina Zafferani, Justin G. Martyr, Dhanasheel Muralidharan, Nadeska I. Montalvan, Zhengguo Cai & Amanda E. Hargrove. (2022)
Multiassay Profiling of a Focused Small Molecule Library Reveals Predictive Bidirectional Modulation of the lncRNA MALAT1 Triplex Stability
In Vitro
. ACS Chemical Biology 17:9, pages 2437-2447.
Crossref
Crossref
Asad Ullah, Aurang Zeb & Shahid Zaman. (2022) A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications. Journal of Molecular Modeling 28:8.
Crossref
Crossref
A. Jeelani, S. Muthu, P. Ramesh & Ahmad Irfan. (2022) Experimental spectroscopic, molecular structure, electronic solvation, biological prediction and topological analysis of 2, 4, 6-tri (propan-2-yl) benzenesulfonyl chloride: An antidepressant agent. Journal of Molecular Liquids 358, pages 119166.
Crossref
Crossref
Matheus Gabriel de Oliveira, Lorrane Kelle da Silva Moreira, Larissa Cordova Turones, Dionys de Souza Almeida, Aline Nazareth Martins, Thiago Levi Silva Oliveira, Vinicius Barreto da Silva, Leonardo Luiz Borges, Elson Alves Costa & José Realino de Paula. (2022) Mechanism of action involved in the anxiolytic-like effects of Hibalactone isolated from Hydrocotyle umbellata L.. Journal of Traditional and Complementary Medicine 12:4, pages 318-329.
Crossref
Crossref
Cheuk Hei Chan, Mingzi Sun & Bolong Huang. (2022) Application of machine learning for advanced material prediction and design. EcoMat 4:4.
Crossref
Crossref
Dilek Şeyma KIZILCAN, Burçin TÜRKMENOĞLU, Yahya GÜZEL & Ertuğrul ASLAN. (2022) 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index DescriptorBazı Yeni Pirol Türevlerinin Klopman İndeks Tanımlayıcı Kullanarak 4D-QSAR Analizi. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 15:1, pages 168-182.
Crossref
Crossref
Kevin Tochukwu Dibia, Philomena Kanwulia Igbokwe, Godfrey Ifechukwu Ezemagu & Christian Oluchukwu Asadu. (2022) Exploration of the quantitative Structure-Activity relationships for predicting Cyclooxygenase-2 inhibition bioactivity by Machine learning approaches. Results in Chemistry 4, pages 100272.
Crossref
Crossref
Zhiguo Wang & Baofeng YangZhiguo Wang & Baofeng Yang. 2022. Polypharmacology. Polypharmacology
593
623
.
Alan Talevi. 2022. The ADME Encyclopedia. The ADME Encyclopedia
525
531
.
Zijing Liu, Xianbin Ye, Xiaoming Fang, Fan Wang, Hua Wu & Haifeng Wang. (2021) Docking-based Virtual Screening with Multi-Task Learning. Docking-based Virtual Screening with Multi-Task Learning.
Mohammad Asaduzzaman Chowdhury, Nayem Hossain, Md Bengir Ahmed Shuvho, Mohammad Fotouhi, Md Sakibul Islam, Md Ramjan Ali & Mohammod Abul Kashem. (2021) Recent machine learning guided material research - A review. Computational Condensed Matter 29, pages e00597.
Crossref
Crossref
Chanin Nantasenamat. 2021. Chemometrics and Cheminformatics in Aquatic Toxicology. Chemometrics and Cheminformatics in Aquatic Toxicology
61
67
.
Nalini Schaduangrat, Aijaz Ahmad Malik & Chanin Nantasenamat. (2021) ERpred: a web server for the prediction of subtype-specific estrogen receptor antagonists. PeerJ 9, pages e11716.
Crossref
Crossref
Anna Badura, Jerzy Krysiński, Alicja Nowaczyk & Adam Buciński. (2021) Prediction of the antimicrobial activity of quaternary ammonium salts against Staphylococcus aureus using artificial neural networks. Arabian Journal of Chemistry 14:7, pages 103233.
Crossref
Crossref
Yi-Xia Li, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin & Adnan Aslam. (2021) Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid. Complexity 2021, pages 1-16.
Crossref
Crossref
Daniel Fernández-Llaneza, Silas Ulander, Dea Gogishvili, Eva Nittinger, Hongtao Zhao & Christian Tyrchan. (2021) Siamese Recurrent Neural Network with a Self-Attention Mechanism for Bioactivity Prediction. ACS Omega 6:16, pages 11086-11094.
Crossref
Crossref
Letícia Tiburcio Ferreira, Joyce V. B. Borba, José Teófilo Moreira-Filho, Aline Rimoldi, Carolina Horta Andrade & Fabio Trindade Maranhão Costa. (2021) QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits. Biomolecules 11:3, pages 459.
Crossref
Crossref
A. Badura, J. Krysiński, A. Nowaczyk & A. Buciński. (2020)
Application of artificial neural networks to prediction of new substances with antimicrobial activity against
Escherichia coli
. Journal of Applied Microbiology 130:1, pages 40-49.
Crossref
Crossref
Guanhua Zhang, Jianmei Yuan, Yuliang Mao & Yunqing Huang. (2021) Two-dimensional Janus material MoS2(1-x)Se2x (0 < x < 1) for photovoltaic applications: A machine learning and density functional study. Computational Materials Science 186, pages 109998.
Crossref
Crossref
Alan Talevi. 2021. The ADME Encyclopedia. The ADME Encyclopedia
1
7
.
Priyanka De & Kunal Roy. 2021. In Silico Modeling of Drugs Against Coronaviruses. In Silico Modeling of Drugs Against Coronaviruses
495
539
.
Nalini Schaduangrat, Samuel Lampa, Saw Simeon, Matthew Paul Gleeson, Ola Spjuth & Chanin Nantasenamat. (2020) Towards reproducible computational drug discovery. Journal of Cheminformatics 12:1.
Crossref
Crossref
Rohit Batra, Carmen Chen, Tania G. Evans, Krista S. Walton & Rampi Ramprasad. (2020) Prediction of water stability of metal–organic frameworks using machine learning. Nature Machine Intelligence 2:11, pages 704-710.
Crossref
Crossref
J. Deva Anban, C. James, J. Sharmi Kumar & Sayantan Pradhan. (2020) Molecular structure, electronic properties and drug-likeness of xylazine by quantum methods and qsar analysis. SN Applied Sciences 2:10.
Crossref
Crossref
Maja Zivkovic, Marko Zlatanovic, Nevena Zlatanovic, Mladjan Golubović & Aleksandar M. Veselinović. (2020) The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development. Mini-Reviews in Medicinal Chemistry 20:14, pages 1389-1402.
Crossref
Crossref
William A. Parfitt & Richard B. Jackman. (2020) Machine learning for the prediction of stopping powers. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 478, pages 21-33.
Crossref
Crossref
Jiazhen Cai, Xuan Chu, Kun Xu, Hongbo Li & Jing Wei. (2020) Machine learning-driven new material discovery. Nanoscale Advances 2:8, pages 3115-3130.
Crossref
Crossref
Attila Kovács, Erik C. Neyts, Iris Cornet, Marc Wijnants & Pieter Billen. (2020) Modeling the Physicochemical Properties of Natural Deep Eutectic Solvents. ChemSusChem 13:15, pages 3789-3804.
Crossref
Crossref
Dilek Şeyma Kızılcan, Burçin Türkmenoğlu & Yahya Güzel. (2020) The use of the Klopman index as a new descriptor for pharmacophore analysis on strong aromatase inhibitor flavonoids against estrogen-dependent breast cancer. Structural Chemistry 31:4, pages 1339-1351.
Crossref
Crossref
Aijaz Ahmad Malik, Chuleeporn Phanus‐umporn, Nalini Schaduangrat, Watshara Shoombuatong, Chartchalerm Isarankura‐Na‐Ayudhya & Chanin Nantasenamat. (2020)
HCVpred
: A web server for predicting the bioactivity of hepatitis C virus
NS5B
inhibitors
. Journal of Computational Chemistry 41:20, pages 1820-1834.
Crossref
Crossref
Alan Talevi, Juan Francisco Morales, Gregory Hather, Jagdeep T. Podichetty, Sarah Kim, Peter C. Bloomingdale, Samuel Kim, Jackson Burton, Joshua D. Brown, Almut G. Winterstein, Stephan Schmidt, Jensen Kael White & Daniela J. Conrado. (2020) Machine Learning in Drug Discovery and Development Part 1: A Primer. CPT: Pharmacometrics & Systems Pharmacology 9:3, pages 129-142.
Crossref
Crossref
Rungrot Cherdtrakulkiat, Apilak Worachartcheewan, Srisurang Tantimavanich, Ratana Lawung, Nujarin Sinthupoom, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2019) Discovery of novel halogenated 8‐hydroxyquinoline‐based anti‐MRSA agents: In vitro and QSAR studies. Drug Development Research 81:1, pages 127-135.
Crossref
Crossref
Anand Chandrasekaran, Chiho Kim & Rampi Ramprasad. 2020. Machine Learning Meets Quantum Physics. Machine Learning Meets Quantum Physics
397
412
.
Chanin Nantasenamat. 2020. Ecotoxicological QSARs. Ecotoxicological QSARs
55
75
.
Hao Li & Chanin Nantasenamat. (2019) Toward insights on determining factors for high activity in antimicrobial peptides via machine learning. PeerJ 7, pages e8265.
Crossref
Crossref
Woong-Hee Shin & Daisuke Kihara. (2019) Predicting binding poses and affinity ranking in D3R Grand Challenge using PL-PatchSurfer2.0. Journal of Computer-Aided Molecular Design 33:12, pages 1083-1094.
Crossref
Crossref
Neel S. Madhukar, Prashant K. Khade, Linda Huang, Kaitlyn Gayvert, Giuseppe Galletti, Martin Stogniew, Joshua E. Allen, Paraskevi Giannakakou & Olivier Elemento. (2019) A Bayesian machine learning approach for drug target identification using diverse data types. Nature Communications 10:1.
Crossref
Crossref
Iris E. Allijn, René P. Brinkhuis, Gert Storm & Raymond M. Schiffelers. (2019) Anti-Inflammatory Properties of Plant Derived Natural Products – A Systematic Review. Current Medicinal Chemistry 26:24, pages 4506-4536.
Crossref
Crossref
Zhibin Liang, Liguang Lou & Junjun Liu. (2019) Fitness Functions for Forward Selection: Application in Seven Data Sets. International Journal of Quantitative Structure-Property Relationships 4:4, pages 70-87.
Crossref
Crossref
Jing Wei, Xuan Chu, Xiang‐Yu Sun, Kun Xu, Hui‐Xiong Deng, Jigen Chen, Zhongming Wei & Ming Lei. (2019) Machine learning in materials science. InfoMat 1:3, pages 338-358.
Crossref
Crossref
Beatrice Pecoraro, Marco Tutone, Ewelina Hoffman, Victoria Hutter, Anna Maria Almerico & Matthew Traynor. (2019) Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies. Journal of Chemical Information and Modeling 59:5, pages 1759-1771.
Crossref
Crossref
Apilak Worachartcheewan, Napat Songtawee, Suphakit Siriwong, Supaluk Prachayasittikul, Chanin Nantasenamat & Virapong Prachayasittikul. (2019) Rational Design of Colchicine Derivatives as anti-HIV Agents via QSAR and Molecular Docking. Medicinal Chemistry 15:4, pages 328-340.
Crossref
Crossref
Anurag Jha, Anand Chandrasekaran, Chiho Kim & Rampi Ramprasad. (2019) Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures. Modelling and Simulation in Materials Science and Engineering 27:2, pages 024002.
Crossref
Crossref
Matteo D. Gallidabino, Leon P. Barron, Céline Weyermann & Francesco S. Romolo. (2019) Quantitative profile–profile relationship (QPPR) modelling: a novel machine learning approach to predict and associate chemical characteristics of unspent ammunition from gunshot residue (GSR). The Analyst 144:4, pages 1128-1139.
Crossref
Crossref
Zhenping Chen, Jianhua Gu, Amina El Ayadi, Andres F. Oberhauser, Jia Zhou, Linda E. Sousse, Celeste C. Finnerty, David N. Herndon & Paul J. Boor. (2019) Effect of N-(2-aminoethyl) ethanolamine on hypertrophic scarring changes in vitro: Finding novel anti-fibrotic therapies. Toxicology and Applied Pharmacology 362, pages 9-19.
Crossref
Crossref
Nalini Schaduangrat, Nuttapat Anuwongcharoen, Chuleeporn Phanus-umporn, Nagaya Sriwanichpoom, Jarl E.S. Wikberg & Chanin Nantasenamat. 2019. In Silico Drug Design. In Silico Drug Design
281
302
.
Chiho Kim, Anand Chandrasekaran, Tran Doan Huan, Deya Das & Rampi Ramprasad. (2018) Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions. The Journal of Physical Chemistry C 122:31, pages 17575-17585.
Crossref
Crossref
Sarfaraz Alam & Feroz Khan. (2018) Virtual screening, Docking, ADMET and System Pharmacology studies on Garcinia caged Xanthone derivatives for Anticancer activity. Scientific Reports 8:1.
Crossref
Crossref
Hongyang Li, Bharat Panwar, Gilbert S Omenn & Yuanfang Guan. (2018) Accurate prediction of personalized olfactory perception from large-scale chemoinformatic features. GigaScience 7:2.
Crossref
Crossref
Rafael Gozalbes & Jesús Vicente de Julián-Ortiz. (2018) Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation. International Journal of Quantitative Structure-Property Relationships 3:1, pages 1-24.
Crossref
Crossref
Chuleeporn Phanus-umporn, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen & Chanin Nantasenamat. (2018)
Privileged substructures for anti-sickling activity
via
cheminformatic analysis
. RSC Advances 8:11, pages 5920-5935.
Crossref
Crossref
Naravut Suvannang, Likit Preeyanon, Aijaz Ahmad Malik, Nalini Schaduangrat, Watshara Shoombuatong, Apilak Worachartcheewan, Tanawut Tantimongcolwat & Chanin Nantasenamat. (2018)
Probing the origin of estrogen receptor alpha inhibition
via
large-scale QSAR study
. RSC Advances 8:21, pages 11344-11356.
Crossref
Crossref
Balakumar Chandrasekaran, Sara Nidal Abed, Omar Al-Attraqchi, Kaushik Kuche & Rakesh K. Tekade. 2018. Dosage Form Design Parameters. Dosage Form Design Parameters
731
755
.
Neel S. Madhukar & Olivier Elemento. 2018. Cancer Systems Biology. Cancer Systems Biology
277
296
.
Sergi Gómez-Ganau, Jesús Vicente de Julián-Ortiz & Rafael Gozalbes. 2018. Computational Modeling of Drugs Against Alzheimer’s Disease. Computational Modeling of Drugs Against Alzheimer’s Disease
25
59
.
Apilak Worachartcheewan, Chanin Nantasenamat, Supaluk Prachayasittikul, Anyaporn Aiemsaard & Virapong Prachayasittikul. (2017) Towards the design of 3-aminopyrazole pharmacophore of pyrazolopyridine derivatives as novel antioxidants. Medicinal Chemistry Research 26:11, pages 2699-2706.
Crossref
Crossref
Célia F. Cruz, Nuno G. Azoia, Teresa Matamá & Artur Cavaco-Paulo. (2017) Peptide—protein interactions within human hair keratins. International Journal of Biological Macromolecules 101, pages 805-814.
Crossref
Crossref
Aminah Gooch, Natalia Sizochenko, Bakhtiyor Rasulev, Leonid Gorb & Jerzy Leszczynski. (2017) In vivo toxicity of nitroaromatics: A comprehensive quantitative structure–activity relationship study. Environmental Toxicology and Chemistry 36:8, pages 2227-2233.
Crossref
Crossref
Behnam Rasti, Mohsen Namazi, M. H. Karimi-Jafari & Jahan B. Ghasemi. (2017) Proteochemometric Modeling of the Interaction Space of Carbonic Anhydrase and its Inhibitors: An Assessment of Structure-based and Sequence-based Descriptors. Molecular Informatics 36:4, pages 1600102.
Crossref
Crossref
Reny Pratiwi, Aijaz Ahmad Malik, Nalini Schaduangrat, Virapong Prachayasittikul, Jarl E. S. Wikberg, Chanin Nantasenamat & Watshara Shoombuatong. (2017) CryoProtect: A Web Server for Classifying Antifreeze Proteins from Nonantifreeze Proteins. Journal of Chemistry 2017, pages 1-15.
Crossref
Crossref
Saw Simeon, Hao Li, Thet Su Win, Aijaz Ahmad Malik, Abdul Hafeez Kandhro, Theeraphon Piacham, Watshara Shoombuatong, Pornlada Nuchnoi, Jarl E. S. Wikberg, M. Paul Gleeson & Chanin Nantasenamat. (2017) PepBio: predicting the bioactivity of host defense peptides. RSC Advances 7:56, pages 35119-35134.
Crossref
Crossref
Ranadip Pal. 2017. Predictive Modeling of Drug Sensitivity. Predictive Modeling of Drug Sensitivity
15
43
.
Watshara Shoombuatong, Philip Prathipati, Wiwat Owasirikul, Apilak Worachartcheewan, Saw Simeon, Nuttapat Anuwongcharoen, Jarl E. S. Wikberg & Chanin Nantasenamat. 2017. Advances in QSAR Modeling. Advances in QSAR Modeling
3
55
.
Ashwani Kumar & Shilpi Chauhan. (2017) Use of the Monte Carlo Method for OECD Principles-Guided QSAR Modeling of SIRT1 Inhibitors. Archiv der Pharmazie 350:1, pages e1600268.
Crossref
Crossref
Saw Simeon, Watshara Shoombuatong, Nuttapat Anuwongcharoen, Likit Preeyanon, Virapong Prachayasittikul, Jarl E. S. Wikberg & Chanin Nantasenamat. (2016) osFP: a web server for predicting the oligomeric states of fluorescent proteins. Journal of Cheminformatics 8:1.
Crossref
Crossref
Behnam Rasti, Mohammad H. Karimi-Jafari & Jahan B. Ghasemi. (2016) Quantitative Characterization of the Interaction Space of the Mammalian Carbonic Anhydrase Isoforms I, II, VII, IX, XII, and XIV and their Inhibitors, Using the Proteochemometric Approach. Chemical Biology & Drug Design 88:3, pages 341-353.
Crossref
Crossref
Ashour A. Ahmed, Sören Thiele-Bruhn, Peter Leinweber & Oliver Kühn. (2016) Towards a molecular level understanding of the sulfanilamide-soil organic matter-interaction. Science of The Total Environment 559, pages 347-355.
Crossref
Crossref
Hao Li, Nuttapat Anuwongcharoen, Aijaz Malik, Virapong Prachayasittikul, Jarl Wikberg & Chanin Nantasenamat. (2016) Roles of d-Amino Acids on the Bioactivity of Host Defense Peptides. International Journal of Molecular Sciences 17:7, pages 1023.
Crossref
Crossref
Nuttapat Anuwongcharoen, Watshara Shoombuatong, Tanawut Tantimongcolwat, Virapong Prachayasittikul & Chanin Nantasenamat. (2016) Exploring the chemical space of influenza neuraminidase inhibitors. PeerJ 4, pages e1958.
Crossref
Crossref
Watshara Shoombuatong, Sunanta Nabu, Saw Simeon, Virapong Prachayasittikul, Maris Lapins, J.E.S. Wikberg & Chanin Nantasenamat. (2016) Extending proteochemometric modeling for unraveling the sorption behavior of compound–soil interaction. Chemometrics and Intelligent Laboratory Systems 151, pages 219-227.
Crossref
Crossref
Saw Simeon, Rickard Möller, Daniel Almgren, Hao Li, Chuleeporn Phanus-umporn, Virapong Prachayasittikul, Leif Bülow & Chanin Nantasenamat. (2016) Unraveling the origin of splice switching activity of hemoglobin β-globin gene modulators via QSAR modeling. Chemometrics and Intelligent Laboratory Systems 151, pages 51-60.
Crossref
Crossref
Giulia Palermo & Marco De Vivo. 2016. Encyclopedia of Nanotechnology. Encyclopedia of Nanotechnology
611
625
.
Lech Wojciech Szajdak. 2016. Bioactive Compounds in Agricultural Soils. Bioactive Compounds in Agricultural Soils
1
22
.
Alan Talevi & Luis E. Bruno-Blanch. 2016. Antiepileptic Drug Discovery. Antiepileptic Drug Discovery
237
258
.
Veda Prachayasittikul, Ratchanok Pingaew, Nuttapat Anuwongcharoen, Apilak Worachartcheewan, Chanin Nantasenamat, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2015) Discovery of novel 1,2,3-triazole derivatives as anticancer agents using QSAR and in silico structural modification. SpringerPlus 4:1.
Crossref
Crossref
Jie Dong, Dong-Sheng Cao, Hong-Yu Miao, Shao Liu, Bai-Chuan Deng, Yong-Huan Yun, Ning-Ning Wang, Ai-Ping Lu, Wen-Bin Zeng & Alex F. Chen. (2015) ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. Journal of Cheminformatics 7:1.
Crossref
Crossref
Apilak Worachartcheewan, Virapong Prachayasittikul, Alla P. Toropova, Andrey A. Toropov & Chanin Nantasenamat. (2015) Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors. Molecular Diversity 19:4, pages 955-964.
Crossref
Crossref
Nilanjan Adhikari, Amit Kumar Halder, Achintya Saha, Krishna Das Saha & Tarun Jha. (2015) Structural findings of phenylindoles as cytotoxic antimitotic agents in human breast cancer cell lines through multiple validated QSAR studies. Toxicology in Vitro 29:7, pages 1392-1404.
Crossref
Crossref
Kakanand Srungboonmee, Napat Songtawee, Teerawat Monnor, Virapong Prachayasittikul & Chanin Nantasenamat. (2015) Probing the origins of 17β-hydroxysteroid dehydrogenase type 1 inhibitory activity via QSAR and molecular docking. European Journal of Medicinal Chemistry 96, pages 231-237.
Crossref
Crossref
Apilak Worachartcheewan, Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2014) Probing the origins of anticancer activity of chrysin derivatives. Medicinal Chemistry Research 24:5, pages 1884-1892.
Crossref
Crossref
C. David Andersson, J. Mikael Hillgren, Cecilia Lindgren, Weixing Qian, Christine Akfur, Lotta Berg, Fredrik Ekström & Anna Linusson. (2014) Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase. Journal of Computer-Aided Molecular Design 29:3, pages 199-215.
Crossref
Crossref
Dominic Agyei, Ravichandra Potumarthi & Michael K. Danquah. 2015. Biotechnology of Bioactive Compounds. Biotechnology of Bioactive Compounds
507
524
.
Sunanta Nabu, Chanin Nantasenamat, Wiwat Owasirikul, Ratana Lawung, Chartchalerm Isarankura-Na-Ayudhya, Maris Lapins, Jarl E. S. Wikberg & Virapong Prachayasittikul. (2014) Proteochemometric model for predicting the inhibition of penicillin-binding proteins. Journal of Computer-Aided Molecular Design 29:2, pages 127-141.
Crossref
Crossref
Surendar Reddy Bathula, Srirama Murthy Akondi, Prathama S. Mainkar & Srivari Chandrasekhar. (2015) “Pruning of biomolecules and natural products (PBNP)”: an innovative paradigm in drug discovery. Organic & Biomolecular Chemistry 13:23, pages 6432-6448.
Crossref
Crossref
Giulia Palermo & Marco De Vivo. 2014. Encyclopedia of Nanotechnology. Encyclopedia of Nanotechnology
1
15
.
Chanin Nantasenamat, Apilak Worachartcheewan, Saksiri Jamsak, Likit Preeyanon, Watshara Shoombuatong, Saw Simeon, Prasit Mandi, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. 2015. Artificial Neural Networks. Artificial Neural Networks
119
147
.
Apilak Worachartcheewan, Prasit Mandi, Virapong Prachayasittikul, Alla P. Toropova, Andrey A. Toropov & Chanin Nantasenamat. (2014) Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors. Chemometrics and Intelligent Laboratory Systems 138, pages 120-126.
Crossref
Crossref
Chanin Nantasenamat, Saw Simeon, Wiwat Owasirikul, Napat Songtawee, Maris Lapins, Virapong Prachayasittikul & Jarl E. S. Wikberg. (2014) Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modeling. Journal of Computational Chemistry 35:27, pages 1951-1966.
Crossref
Crossref
Michal Brylinski. (2014) eMatchSite: Sequence Order-Independent Structure Alignments of Ligand Binding Pockets in Protein Models. PLoS Computational Biology 10:9, pages e1003829.
Crossref
Crossref
Veda Prachayasittikul, Ratchanok Pingaew, Apilak Worachartcheewan, Chanin Nantasenamat, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2014) Synthesis, anticancer activity and QSAR study of 1,4-naphthoquinone derivatives. European Journal of Medicinal Chemistry 84, pages 247-263.
Crossref
Crossref
Ashour A. Ahmed, Oliver Kühn, Saadullah G. Aziz, Rifaat H. Hilal & Peter Leinweber. (2014) How soil organic matter composition controls hexachlorobenzene–soil-interactions: Adsorption isotherms and quantum chemical modeling. Science of The Total Environment 476-477, pages 98-106.
Crossref
Crossref
Chanin Nantasenamat, Teerawat Monnor, Apilak Worachartcheewan, Prasit Mandi, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2014) Predictive QSAR modeling of aldose reductase inhibitors using Monte Carlo feature selection. European Journal of Medicinal Chemistry 76, pages 352-359.
Crossref
Crossref
Martina Klünemann, Melanie Schmid & Kiran Raosaheb Patil. (2014) Computational tools for modeling xenometabolism of the human gut microbiota. Trends in Biotechnology 32:3, pages 157-165.
Crossref
Crossref
David A. Winkler, Enrico Mombelli, Antonio Pietroiusti, Lang Tran, Andrew Worth, Bengt Fadeel & Maxine J. McCall. (2013) Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential. Toxicology 313:1, pages 15-23.
Crossref
Crossref
Chanin Nantasenamat, Apilak Worachartcheewan, Supaluk Prachayasittikul, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2013) QSAR modeling of aromatase inhibitory activity of 1-substituted 1,2,3-triazole analogs of letrozole. European Journal of Medicinal Chemistry 69, pages 99-114.
Crossref
Crossref
Apilak Worachartcheewan, Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2013) Predicting antimicrobial activities of benzimidazole derivatives. Medicinal Chemistry Research 22:11, pages 5418-5430.
Crossref
Crossref
Ratchanok Pingaew, Apilak Worachartcheewan, Chanin Nantasenamat, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2013) Synthesis, cytotoxicity and QSAR study of N-tosyl-1,2,3,4-tetrahydroisoquinoline derivatives. Archives of Pharmacal Research 36:9, pages 1066-1077.
Crossref
Crossref
Ratchanok Pingaew, Pan Tongraung, Apilak Worachartcheewan, Chanin Nantasenamat, Supaluk Prachayasittikul, Somsak Ruchirawat & Virapong Prachayasittikul. (2012) Cytotoxicity and QSAR study of (thio)ureas derived from phenylalkylamines and pyridylalkylamines. Medicinal Chemistry Research 22:8, pages 4016-4029.
Crossref
Crossref
Chanin Nantasenamat, Kakanand Srungboonmee, Saksiri Jamsak, Natta Tansila, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2013) Quantitative structure–property relationship study of spectral properties of green fluorescent protein with support vector machine. Chemometrics and Intelligent Laboratory Systems 120, pages 42-52.
Crossref
Crossref
Apilak Worachartcheewan, Supaluk Prachayasittikul, Ratchanok Pingaew, Chanin Nantasenamat, Tanawut Tantimongcolwat, Somsak Ruchirawat & Virapong Prachayasittikul. (2011) Antioxidant, cytotoxicity, and QSAR study of 1-adamantylthio derivatives of 3-picoline and phenylpyridines. Medicinal Chemistry Research 21:11, pages 3514-3522.
Crossref
Crossref
Luis G. ValerioJrJr & Supratim Choudhuri. (2012)
Chemoinformatics and chemical genomics: potential utility of
in silico
methods
. Journal of Applied Toxicology 32:11, pages 880-889.
Crossref
Crossref
Chanin Nantasenamat, Hao Li, Chartchalerm Isarankura-Na-Ayudhya & Virapong Prachayasittikul. (2012) Exploring the physicochemical properties of templates from molecular imprinting literature using interactive text mining approach. Chemometrics and Intelligent Laboratory Systems 116, pages 128-136.
Crossref
Crossref
Workalemahu M. Berhanu, Girinath G. Pillai, Alexander A. Oliferenko & Alan R. Katritzky. (2012) Quantitative Structure-Activity/Property Relationships: The Ubiquitous Links between Cause and Effect. ChemPlusChem 77:7, pages 507-517.
Crossref
Crossref
Bin Chen, Robert P. Sheridan, Viktor Hornak & Johannes H. Voigt. (2012) Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions. Journal of Chemical Information and Modeling 52:3, pages 792-803.
Crossref
Crossref