Citations (49)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (2)
Maria Kontoyianni. (2022) Library size in virtual screening: is it truly a number’s game?. Expert Opinion on Drug Discovery 17:11, pages 1177-1179.
Read now
Read now
Yuanyuan Jiang, Lanxin Liu, Morenci Manning, Madison Bonahoom, Aaron Lotvola, Zhe Yang & Zeng-Quan Yang. (2022) Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus. Journal of Biomolecular Structure and Dynamics 40:3, pages 1331-1346.
Read now
Read now
Articles from other publishers (47)
Fantao Sun, Jinrong Yang, Jialu Sun, Yu Liu, Lei Zhang & Jin-wu Yan. (2023) Structure-based virtual screening for the inhibition and clearance of amyloidosis by small molecules as pharmacological chaperones. European Journal of Medicinal Chemistry Reports 9, pages 100107.
Crossref
Crossref
Qianqian Zhang, Jianting Han, Yongchang Zhu, Fansen Yu, Xiaopeng Hu, Henry H. Y. Tong & Huanxiang Liu. (2023) Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays. Journal of Computer-Aided Molecular Design 37:12, pages 695-706.
Crossref
Crossref
Xiaoyu Shao, Shujing Xu, Xufeng Wan, Yang Zhou, Shuo Wang, Shuo Wu, Yuhuan Li, Xinyong Liu & Peng Zhan. (2023) Medicinal chemistry strategies in the discovery and optimization of HBV core protein allosteric modulators (2018–2022 update). Chinese Chemical Letters 34:11, pages 108349.
Crossref
Crossref
Paolo Conflitti, Stefano Raniolo & Vittorio Limongelli. (2023) Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness. Journal of Chemical Theory and Computation.
Crossref
Crossref
Xinhao Che, Qilei Liu & Lei Zhang. (2023) An accurate and universal protein-small molecule batch docking solution using Autodock Vina. Results in Engineering 19, pages 101335.
Crossref
Crossref
Bruno Rampanelli Dahmer, Eduardo Miranda Ethur & Luis Fernando Saraiva Macedo Timmers. (2023) Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study. Journal of Molecular Graphics and Modelling 121, pages 108404.
Crossref
Crossref
Shujie Zhao, Xujie Zhang, Edeildo Ferreira da Silva-Júnior, Peng Zhan & Xinyong Liu. (2023) Computer-aided drug design in seeking viral capsid modulators. Drug Discovery Today 28:6, pages 103581.
Crossref
Crossref
Damilola S. Bodun, Damilola A. Omoboyowa, Olaposi I. Omotuyi, Ezekiel A. Olugbogi, Toheeb A. Balogun, Chiamaka J. Ezeh & Emmanuel S. Omirin. (2023) QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors. Computational Biology and Chemistry 104, pages 107865.
Crossref
Crossref
Timofey V. Losev, Igor S. Gerasimov, Maria V. Panova, Alexey A. Lisov, Yana R. Abdyusheva, Polina V. Rusina, Eugenia Zaletskaya, Oleg V. Stroganov, Michael G. Medvedev & Fedor N. Novikov. (2023) Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design. Journal of Chemical Information and Modeling 63:4, pages 1239-1248.
Crossref
Crossref
Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo, Alexander Partin, Yadu Babuji, Ben Blaiszik, Jamaludin Mohd-Yusof, Andre Merzky, Matteo Turilli, Shantenu Jha, Arvind Ramanathan & Rick Stevens. (2023) AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection. Scientific Reports 13:1.
Crossref
Crossref
Paptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Pharit Kamsri, Auradee Punkvang, Jiraporn Leanpolchareanchai, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Galina V. Mukamolova, Rosemary A. Blood, Yuiko Takebayashi, James Spencer, Adrian J. Mulholland & Pornpan Pungpo. (2022)
Virtual Screening Identifies Novel and Potent Inhibitors of
Mycobacterium tuberculosis
PknB with Antibacterial Activity
. Journal of Chemical Information and Modeling 62:24, pages 6508-6518.
Crossref
Crossref
Lucie Moitrier, Christine Belloir, Maxence Lalis, Yanxia Hou, Jérémie Topin & Loïc Briand. (2022) Ligand Binding Properties of Odorant-Binding Protein OBP5 from Mus musculus. Biology 12:1, pages 2.
Crossref
Crossref
Krisyanti Budipramana & Frangky Sangande. (2022) Molecular docking-based virtual screening: Challenges in hits identification for Anti-SARS-Cov-2 activity. Pharmacia 69:4, pages 1047-1056.
Crossref
Crossref
Natesh Singh & Bruno O. Villoutreix. (2022) A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein–Protein Interfaces. International Journal of Molecular Sciences 23:22, pages 14364.
Crossref
Crossref
Mara Ibeth Campos-Almazán, Alicia Hernández-Campos, Rafael Castillo, Erick Sierra-Campos, Mónica Valdez-Solana, Claudia Avitia-Domínguez & Alfredo Téllez-Valencia. (2022) Computational Methods in Cooperation with Experimental Approaches to Design Protein Tyrosine Phosphatase 1B Inhibitors in Type 2 Diabetes Drug Design: A Review of the Achievements of This Century. Pharmaceuticals 15:7, pages 866.
Crossref
Crossref
Pedro A. Fernandes, Óscar Passos & Maria J. Ramos. (2022) Necessity is the Mother of Invention: A Remote Molecular Bioinformatics Practical Course in the COVID-19 Era. Journal of Chemical Education 99:5, pages 2147-2153.
Crossref
Crossref
Viviane Corrêa Santos, Augusto César Broilo Campos, Birgit J. Waldner, Klaus R. Liedl & Rafaela Salgado Ferreira. (2022) Impact of different protonation states on virtual screening performance against cruzain. Chemical Biology & Drug Design 99:5, pages 703-716.
Crossref
Crossref
Luca Andrade, Aline Albuquerque, Andrielly Santos-Costa, Disraeli Vasconcelos, Wilson Savino, Geraldo Rodrigues Sartori & João Herminio Martins Da Silva. (2022) Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening. Journal of Chemical Information and Modeling 62:5, pages 1236-1248.
Crossref
Crossref
Asma Tariq, Hafiz Muzzammel Rehman, Rana Muhammad Mateen, Moazzam Ali, Zeeshan Mutahir, Muhammad Sohail Afzal, Muhammad Sajjad, Roquyya Gul & Mahjabeen Saleem. (2021)
A computer aided drug discovery based discovery of
lead‐like
compounds against
KDM5A
for cancers using pharmacophore modeling and
high‐throughput
virtual screening
. Proteins: Structure, Function, and Bioinformatics 90:3, pages 645-657.
Crossref
Crossref
Milos Musil, Andrej Jezik, Marie Jankujova, Jan Stourac, Jakub Galgonek, Saltuk Mustafa Eyrilmez, Jiri Vondrasek, Jiri Damborsky & David Bednar. (2022) Fully automated virtual screening pipeline of FDA-approved drugs using Caver Web. Computational and Structural Biotechnology Journal 20, pages 6512-6518.
Crossref
Crossref
Zhihong Liu, Jiewen Du, Ziying Lin, Ze Li, Bingdong Liu, Zongbin Cui, Jiansong Fang & Liwei Xie. (2022) DenovoProfiling: A webserver for de novo generated molecule library profiling. Computational and Structural Biotechnology Journal 20, pages 4082-4097.
Crossref
Crossref
Andrea Basciu, Lara Callea, Stefano Motta, Alexandre M.J.J. Bonvin, Laura Bonati & Attilio V. Vargiu. 2022. Virtual Screening and Drug Docking. Virtual Screening and Drug Docking
43
97
.
Maria Kontoyianni. 2022. Comprehensive Pharmacology. Comprehensive Pharmacology
539
552
.
Terry Kenakin. 2022. Comprehensive Pharmacology. Comprehensive Pharmacology
389
407
.
Terry Kenakin. 2022. Comprehensive Pharmacology. Comprehensive Pharmacology
423
441
.
Emilie Pihan, Martin Kotev, Obdulia Rabal, Claudia Beato & Constantino Diaz Gonzalez. (2021) Fine tuning for success in structure-based virtual screening. Journal of Computer-Aided Molecular Design 35:12, pages 1195-1206.
Crossref
Crossref
Valeria Scardino, Mariela Bollini & Claudio N. Cavasotto. (2021) Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds. RSC Advances 11:56, pages 35383-35391.
Crossref
Crossref
Xuebing Dai, Hao Liu, Liyang Shan, Yanbo Yang & Jingjing Guo. (2021) Research on Parallel Processing Method for Ultra-large-scale Drug Screening Data. Research on Parallel Processing Method for Ultra-large-scale Drug Screening Data.
Ilya Yu. Titov, Viktor S. Stroylov, PolinaV. Rusina & Igor V. Svitanko. (2021) Preliminary modelling as the first stage of targeted organic synthesis. Russian Chemical Reviews 90:7, pages 831-867.
Crossref
Crossref
Ishika Saha & Patrick G. Harran. 2021. Virtual Screening for Chemists. Virtual Screening for Chemists.
Kauê Santana, Lidiane Diniz do Nascimento, Anderson Lima e Lima, Vinícius Damasceno, Claudio Nahum, Rodolpho C. Braga & Jerônimo Lameira. (2021) Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products. Frontiers in Chemistry 9.
Crossref
Crossref
Zahra Sadat Hashemi, Mahboubeh Zarei, Mohsen Karami Fath, Mahmoud Ganji, Mahboube Shahrabi Farahani, Fatemeh Afsharnouri, Navid Pourzardosht, Bahman Khalesi, Abolfazl Jahangiri, Mohammad Reza Rahbar & Saeed Khalili. (2021) In silico Approaches for the Design and Optimization of Interfering Peptides Against Protein–Protein Interactions. Frontiers in Molecular Biosciences 8.
Crossref
Crossref
Donald J. AbrahamLeonardo L.G. Ferreira & Adriano D. Andricopulo. 2003. Burger's Medicinal Chemistry and Drug Discovery. Burger's Medicinal Chemistry and Drug Discovery
1
54
.
Sakonwan Kuhaudomlarp, Eike Siebs, Elena Shanina, Jérémie Topin, Ines Joachim, Priscila da Silva Figueiredo Celestino Gomes, Annabelle Varrot, Didier Rognan, Christoph Rademacher, Anne Imberty & Alexander Titz. (2021) Non‐Carbohydrate Glycomimetics as Inhibitors of Calcium(II)‐Binding Lectins. Angewandte Chemie International Edition 60:15, pages 8104-8114.
Crossref
Crossref
Sakonwan Kuhaudomlarp, Eike Siebs, Elena Shanina, Jérémie Topin, Ines Joachim, Priscila da Silva Figueiredo Celestino Gomes, Annabelle Varrot, Didier Rognan, Christoph Rademacher, Anne Imberty & Alexander Titz. (2021) Non‐Carbohydrate Glycomimetics as Inhibitors of Calcium(II)‐Binding Lectins. Angewandte Chemie 133:15, pages 8185-8195.
Crossref
Crossref
Nour-El-Houda Hammoudi, Widad Sobhi, Ayoub Attoui, Tarek Lemaoui, Alessandro Erto & Yacine Benguerba. (2021) In silico drug discovery of Acetylcholinesterase and Butyrylcholinesterase enzymes inhibitors based on Quantitative Structure-Activity Relationship (QSAR) and drug-likeness evaluation. Journal of Molecular Structure 1229, pages 129845.
Crossref
Crossref
Natesh Singh, Ludovic Chaput & Bruno O Villoutreix. (2021) Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace. Briefings in Bioinformatics 22:2, pages 1790-1818.
Crossref
Crossref
Amutha Ramaswamy, Sangeetha Balasubramanian & Muthukumaran Rajagopalan. 2021. Molecular Docking for Computer-Aided Drug Design. Molecular Docking for Computer-Aided Drug Design
245
269
.
Shome S. Bhunia, Mridula Saxena & Anil K. Saxena. 2021. Biophysical and Computational Tools in Drug Discovery. Biophysical and Computational Tools in Drug Discovery
281
339
.
Natesh Singh & Bruno O. Villoutreix. (2020) Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABAA Receptor by Molecular Modeling. Frontiers in Pharmacology 11.
Crossref
Crossref
Natesh Singh, Ludovic Chaput & Bruno O. Villoutreix. (2020) Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein–Protein Interfaces. Journal of Chemical Information and Modeling 60:8, pages 3910-3934.
Crossref
Crossref
Mariia Radaeva, Xuesen Dong & Artem Cherkasov. (2020) The Use of Methods of Computer-Aided Drug Discovery in the Development of Topoisomerase II Inhibitors: Applications and Future Directions. Journal of Chemical Information and Modeling 60:8, pages 3703-3721.
Crossref
Crossref
Qing Yu, Yihan Jiang & Yi Sun. (2020) Anticancer drug discovery by targeting cullin neddylation. Acta Pharmaceutica Sinica B 10:5, pages 746-765.
Crossref
Crossref
Claudio N. Cavasotto & M. Gabriela Aucar. (2020) High-Throughput Docking Using Quantum Mechanical Scoring. Frontiers in Chemistry 8.
Crossref
Crossref
Ana Carolina C. de Sousa, Keletso Maepa, Jill M. Combrinck & Timothy J. Egan. (2020) Lapatinib, Nilotinib and Lomitapide Inhibit Haemozoin Formation in Malaria Parasites. Molecules 25:7, pages 1571.
Crossref
Crossref
Hyunkyung Cho, Joo-Youn Lee, Sang Yoon Choi, Chaemin Lim, Min-Kyoung Park, Hyejin An, Jeong Ok Lee, Minsoo Noh, Seunghee Lee & Sanghee Kim. (2020) Identification of a New Chemotype of Anti-Obesity Compounds by Ensemble Screening. ACS Omega 5:8, pages 4338-4346.
Crossref
Crossref
M. Gabriela Aucar & Claudio N. Cavasotto. 2020. Quantum Mechanics in Drug Discovery. Quantum Mechanics in Drug Discovery
269
284
.