A Structure-Based Drug Discovery Paradigm
Maria Batool, Bilal Ahmad, Sangdun Choi · International Journal of Molecular Sciences · 2019 · Review
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Computational Theory and Mathematics
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DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences
Ingoo Lee, Jongsoo Keum, Hojung Nam · PLOS Computational Biology · 2019
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The METLIN small molecule dataset for machine learning-based retention time prediction
Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings et al. · Nature Communications · 2019
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Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
Lieyang Chen, Anthony Cruz, Steven Ramsey et al. · PLOS ONE · 2019
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Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions
Jing Tang, Zia-ur-Rehman Tanoli, Balaguru Ravikumar et al. · Cell Chemical Biology · 2018
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Artificial Intelligence in Drug Design
Gerhard Hessler, Karl-Heinz Baringhaus · Molecules · 2018 · Review
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PKIDB: A Curated, Annotated and Updated Database of Protein Kinase Inhibitors in Clinical Trials
Fabrice Carles, Stéphane Bourg, Christophe Meyer et al. · Molecules · 2018
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OPERA models for predicting physicochemical properties and environmental fate endpoints
Kamel Mansouri, Chris M. Grulke, Richard S. Judson et al. · Journal of Cheminformatics · 2018
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Mordred: a molecular descriptor calculator
Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita et al. · Journal of Cheminformatics · 2018
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Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery
Nicholas Ekow Thomford, Dimakatso Alice Senthebane, Arielle Rowe et al. · International Journal of Molecular Sciences · 2018 · Review
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Reversal of cancer gene expression correlates with drug efficacy and reveals therapeutic targets
Bin Chen, Li Ma, Hyojung Paik et al. · Nature Communications · 2017
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Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data
Alexios Koutsoukas, Keith J. Monaghan, Xiaoli Li et al. · Journal of Cheminformatics · 2017
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TCM-Mesh: The database and analytical system for network pharmacology analysis for TCM preparations
Run-zhi Zhang, Shao-jun Yu, Hong Bai et al. · Scientific Reports · 2017
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A Topological Representation of Branching Neuronal Morphologies
Lida Kanari, Paweł Dłotko, Martina Scolamiero et al. · Neuroinformatics · 2017
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CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods
Li Zhang, Haixin Ai, Wen Chen et al. · Scientific Reports · 2017
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Computational methods in drug discovery
Sumudu P Leelananda, Steffen Lindert · Beilstein Journal of Organic Chemistry · 2016 · Review
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Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening
Rodrigo Quiroga, Marcos A. Villarreal · PLOS ONE · 2016
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BATMAN-TCM: a Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine
Zhongyang Liu, Feifei Guo, Yong Wang et al. · Scientific Reports · 2016
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ChEMBL web services: streamlining access to drug discovery data and utilities
Mark Davies, Michał Nowotka, George Papadatos et al. · Nucleic Acids Research · 2015
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Therapeutic target database update 2016: enriched resource for bench to clinical drug target and targeted pathway information
Hong Yang, Chu Qin, Ying Hong Li et al. · Nucleic Acids Research · 2015
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