eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates

Efficacy and Safety of Donepezil, Galantamine, Rivastigmine, and Memantine for the Treatment of Alzheimer's Disease: A Systematic Review and Meta-Analysis

(2018) Chen-Chen Tan et al.   JOURNAL OF ALZHEIMERS DISEASE

Computational polypharmacology: a new paradigm for drug discovery

(2017) Rajan Chaudhari et al.   Expert Opinion on Drug Discovery

Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag

(2017) Tairan Liu et al.   Journal of Chemical Information and Modeling

Innovation in the pharmaceutical industry: New estimates of R&D costs

(2016) Joseph A. DiMasi et al.   JOURNAL OF HEALTH ECONOMICS

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

A graph-based approach to construct target-focused libraries for virtual screening

(2016) Misagh Naderi et al.   Journal of Cheminformatics

In silico toxicology: computational methods for the prediction of chemical toxicity

(2016) Arwa B. Raies et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Receptor-based virtual screening protocol for drug discovery

(2015) Nuno M.F.S.A. Cerqueira et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Piperazine scaffold: A remarkable tool in generation of diverse pharmacological agents

(2015) Mohammad Shaquiquzzaman et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability

(2015) F. Chevillard et al.   Journal of Chemical Information and Modeling

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

(2015) Rodolpho C. Braga et al.   Molecular Informatics

Deep learning in neural networks: An overview

(2015) Jürgen Schmidhuber   NEURAL NETWORKS

Regularization Paths for Generalized Linear Models via Coordinate Descent

(2015) Jerome Friedman et al.   Journal of Statistical Software

Targeted Fluorination of a Nonsteroidal Anti-inflammatory Drug to Prolong Metabolic Half-Life

(2014) Maxwell J. Shaughnessy et al.   ChemMedChem

Computational Approaches for Drug Discovery

(2014) Che-Lun Hung et al.   DRUG DEVELOPMENT RESEARCH

In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods

(2014) Xiao Li et al.   Journal of Chemical Information and Modeling

Rings in Drugs

(2014) Richard D. Taylor et al.   JOURNAL OF MEDICINAL CHEMISTRY

Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved Pharmaceuticals

(2014) Edon Vitaku et al.   JOURNAL OF MEDICINAL CHEMISTRY

ProTox: a web server for the in silico prediction of rodent oral toxicity

(2014) Malgorzata N. Drwal et al.   NUCLEIC ACIDS RESEARCH

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

(2014) Sergio Ruiz-Carmona et al.   PLoS Computational Biology

Fluorine in Pharmaceutical Industry: Fluorine-Containing Drugs Introduced to the Market in the Last Decade (2001–2011)

(2013) Jiang Wang et al.   CHEMICAL REVIEWS

Assessing the Performance of 3D Pharmacophore Models in Virtual Screening: How Good are They?

(2013) Rodolpho C. Braga et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Development of a Natural Products Database from the Biodiversity of Brazil

(2013) Marilia Valli et al.   JOURNAL OF NATURAL PRODUCTS

Fluorine Scanning by Nonselective Fluorination: Enhancing Raf/MEK Inhibition while Keeping Physicochemical Properties

(2013) Ikumi Hyohdoh et al.   ACS Medicinal Chemistry Letters

The Interactions Between hERG Potassium Channel and Blockers

(2012) Lupei Du et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Typical toxic components in traditional Chinese medicine

(2012) Wen Lv et al.   Expert Opinion On Drug Safety

Molecular mechanism(s) of endocrine-disrupting chemicals and their potent oestrogenicity in diverse cells and tissues that express oestrogen receptors

(2012) Hye-Rim Lee et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

(2012) Sichao Wang et al.   MOLECULAR PHARMACEUTICS

Interpreting linear support vector machine models with heat map molecule coloring

(2011) Lars Rosenbaum et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach

(2010) Chayan Acharya et al.   Current Computer-Aided Drug Design

Pharmacophore modeling and applications in drug discovery: challenges and recent advances

(2010) Sheng-Yong Yang   DRUG DISCOVERY TODAY

Pharmacophore-based virtual screening: a review of recent applications

(2010) Kyun-Hwan Kim et al.   Expert Opinion on Drug Discovery

How to improve R&D productivity: the pharmaceutical industry's grand challenge

(2010) Steven M. Paul et al.   NATURE REVIEWS DRUG DISCOVERY

T3DB: a comprehensively annotated database of common toxins and their targets

(2009) Emilia Lim et al.   NUCLEIC ACIDS RESEARCH

KEGG for representation and analysis of molecular networks involving diseases and drugs

(2009) Minoru Kanehisa et al.   NUCLEIC ACIDS RESEARCH

Prasugrel: A Critical Comparison with Clopidogrel

(2009) Kurt M Reinhart et al.   PHARMACOTHERAPY

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

SuperToxic: a comprehensive database of toxic compounds

(2008) U. Schmidt et al.   NUCLEIC ACIDS RESEARCH

Fluorine in medicinal chemistry

(2007) Sophie Purser et al.   CHEMICAL SOCIETY REVIEWS