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Editorial

Maximizing computational tools for successful drug discovery

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Karina Martinez-Mayorga, Abraham Madariaga-Mazon, José L. Medina-Franco & Gerald Maggiora. (2020) The impact of chemoinformatics on drug discovery in the pharmaceutical industry. Expert Opinion on Drug Discovery 15:3, pages 293-306.
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Olayide A Arodola & Mahmoud ES Soliman. (2017) Quantum mechanics implementation in drug-design workflows: does it really help?. Drug Design, Development and Therapy 11, pages 2551-2564.
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Veda Prachayasittikul, Philip Prathipati, Reny Pratiwi, Chuleeporn Phanus-umporn, Aijaz Ahmad Malik, Nalini Schaduangrat, Kanokwan Seenprachawong, Prapimpun Wongchitrat, Aungkura Supokawej, Virapong Prachayasittikul, Jarl E. S. Wikberg & Chanin Nantasenamat. (2017) Exploring the epigenetic drug discovery landscape. Expert Opinion on Drug Discovery 12:4, pages 345-362.
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Bruno Junior Neves, Eugene Muratov, Renato Beilner Machado, Carolina Horta Andrade & Pedro Vitor Lemos Cravo. (2016) Modern approaches to accelerate discovery of new antischistosomal drugs. Expert Opinion on Drug Discovery 11:6, pages 557-567.
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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.
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Anna Cichonska, Juho Rousu & Tero Aittokallio. (2015) Identification of drug candidates and repurposing opportunities through compound–target interaction networks. Expert Opinion on Drug Discovery 10:12, pages 1333-1345.
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Menna Tallah M. Sayed, Peter A. Halim, Afaf K. El‐Ansary & Rasha A. Hassan. (2023) Design, synthesis, anticancer evaluation, and in silico studies of some thieno[2,3‐ d ]pyrimidine derivatives as EGFR inhibitors . Drug Development Research 84:6, pages 1299-1319.
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Xin-Yu Leng, Shuang Gao, Yi-Fan Ma, Li-Xia Zhao, Meng Wang, Fei Ye & Ying Fu. (2023) Discovery of novel HPPD inhibitors: Virtual screening, molecular design, structure modification and biological evaluation. Pesticide Biochemistry and Physiology 192, pages 105390.
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Kamoru A. Adedokun, Sikiru O. Imodoye, Ibrahim O. Bello, Abdul-Azeez Lanihun & Ibrahim O. Bello. 2023. Phytochemistry, Computational Tools and Databases in Drug Discovery. Phytochemistry, Computational Tools and Databases in Drug Discovery 393 455 .
Sharav A. Desai. (2022) QSAR Regression Models for Predicting the Activity of Inhibitors of Staphylococcus Epidermidis. International Journal of Quantitative Structure-Property Relationships 7:1, pages 1-17.
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Jia-Yu Wang, Li-Xia Zhao, Juan Shi, Shuang Gao, Fei Ye & Ying Fu. (2022) Discovery of novel HPPD inhibitors based on a combination strategy of pharmacophore, consensus docking and molecular dynamics. Journal of Molecular Liquids 362, pages 119683.
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Saurabh Bhatia, Rashita Makkar, Tapan Behl, Aayush Sehgal, Sukhbir Singh, Mahesh Rachamalla, Vasudevan Mani, Muhammad Shahid Iqbal & Simona Gabriela Bungau. (2022) Biotechnological Innovations from Ocean: Transpiring Role of Marine Drugs in Management of Chronic Disorders. Molecules 27:5, pages 1539.
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Fahsai Nakarin, Kajjana Boonpalit, Jiramet Kinchagawat, Patcharapol Wachiraphan, Thanyada Rungrotmongkol & Sarana Nutanong. (2022) Assisting Multitargeted Ligand Affinity Prediction of Receptor Tyrosine Kinases Associated Nonsmall Cell Lung Cancer Treatment with Multitasking Principal Neighborhood Aggregation. Molecules 27:4, pages 1226.
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Rui P.S. Patrício, Paula A. Videira & Florbela Pereira. (2022) A computer-aided drug design approach to discover tumour suppressor p53 protein activators for colorectal cancer therapy. Bioorganic & Medicinal Chemistry 53, pages 116530.
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Shasank S. Swain & Tahziba Hussain. 2021. Computation in Bioinformatics. Computation in Bioinformatics 49 67 .
Chanin Nantasenamat. 2021. Chemometrics and Cheminformatics in Aquatic Toxicology. Chemometrics and Cheminformatics in Aquatic Toxicology 61 67 .
Sitthinon Siripanthong, Anchalee Techasen, Chanin Nantasenamat, Aijaz Ahmad Malik, Paiboon Sithithaworn, Chanvit Leelayuwat & Amonrat Jumnainsong. (2021) Production and characterization of antibody against Opisthorchis viverrini via phage display and molecular simulation. PLOS ONE 16:3, pages e0248887.
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Patricia Saenz-Méndez. 2021. Molecular Docking for Computer-Aided Drug Design. Molecular Docking for Computer-Aided Drug Design 295 311 .
Nalini Schaduangrat, Samuel Lampa, Saw Simeon, Matthew Paul Gleeson, Ola Spjuth & Chanin Nantasenamat. (2020) Towards reproducible computational drug discovery. Journal of Cheminformatics 12:1.
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Parichehr Hassanzadeh. (2020) Towards the quantum-enabled technologies for development of drugs or delivery systems. Journal of Controlled Release 324, pages 260-279.
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Conrad V. Simoben, Fidele Ntie-Kang, Dina Robaa & Wolfgang Sippl. (2020) Case studies on computer-based identification of natural products as lead molecules. Physical Sciences Reviews 5:10.
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Yong-Xuan Liu, Shuang Gao, Tong Ye, Jia-Zhong Li, Fei Ye & Ying Fu. (2020) Combined 3D-quantitative structure–activity relationships and topomer technology-based molecular design of human 4-hydroxyphenylpyruvate dioxygenase inhibitors. Future Medicinal Chemistry 12:9, pages 795-811.
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Hao Li & Chanin Nantasenamat. (2019) Toward insights on determining factors for high activity in antimicrobial peptides via machine learning. PeerJ 7, pages e8265.
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Tara C. Yadav, Vidhu Agarwal, Amit K. Srivastava, Navdeep Raghuwanshi, Pritish Varadwaj, Ramasare Prasad & Vikas Pruthi. (2019) Insight into Structure-Function Relationships of β-Lactamase and BLIPs Interface Plasticity using Protein-Protein Interactions. Current Pharmaceutical Design 25:31, pages 3378-3389.
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Nalini Schaduangrat, Veda Prachayasittikul, Saowapak Choomwattana, Prapimpun Wongchitrat, Kamonrat Phopin, Wilasinee Suwanjang, Aijaz Ahmad Malik, Bruno Vincent & Chanin Nantasenamat. (2019) Multidisciplinary approaches for targeting the secretase protein family as a therapeutic route for Alzheimer's disease. Medicinal Research Reviews 39:5, pages 1730-1778.
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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.
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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 .
Bruno J. Neves, Rodolpho C. Braga, Cleber C. Melo-Filho, José Teófilo Moreira-Filho, Eugene N. Muratov & Carolina Horta Andrade. (2018) QSAR-Based Virtual Screening: Advances and Applications in Drug Discovery. Frontiers in Pharmacology 9.
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Y. Cao, J. Romero & A. Aspuru-Guzik. (2018) Potential of quantum computing for drug discovery. IBM Journal of Research and Development 62:6, pages 6:1-6:20.
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Verónica Ruiz-Torres, Maria Losada-Echeberría, Maria Herranz-López, Enrique Barrajón-Catalán, Vicente Galiano, Vicente Micol & José Encinar. (2018) New Mammalian Target of Rapamycin (mTOR) Modulators Derived from Natural Product Databases and Marine Extracts by Using Molecular Docking Techniques. Marine Drugs 16:10, pages 385.
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Pritika Ramharack & Mahmoud E.S. Soliman. (2018) Bioinformatics-based tools in drug discovery: the cartography from single gene to integrative biological networks. Drug Discovery Today 23:9, pages 1658-1665.
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Warawan Eiamphungporn, Nalini Schaduangrat, Aijaz Malik & Chanin Nantasenamat. (2018) Tackling the Antibiotic Resistance Caused by Class A β-Lactamases through the Use of β-Lactamase Inhibitory Protein. International Journal of Molecular Sciences 19:8, pages 2222.
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Sara Cruz, Sofia Gomes, Pedro Borralho, Cecília Rodrigues, Susana Gaudêncio & Florbela Pereira. (2018) In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs. Biomolecules 8:3, pages 56.
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Florbela Pereira & Joao Aires-de-Sousa. (2018) Computational Methodologies in the Exploration of Marine Natural Product Leads. Marine Drugs 16:7, pages 236.
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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.
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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.
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Benjamin Wooden, Nicolas Goossens, Yujin Hoshida & Scott L. Friedman. (2017) Using Big Data to Discover Diagnostics and Therapeutics for Gastrointestinal and Liver Diseases. Gastroenterology 152:1, pages 53-67.e3.
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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 .
Alessandro Buriani, Stefano Fortinguerra, Maria Carrara & Olavi Pelkonen. 2017. Toxicology of Herbal Products. Toxicology of Herbal Products 129 164 .
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.
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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.
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