De novo Drug Design - Ye olde Scoring Problem Revisited

Spotting and designing promiscuous ligands for drug discovery

(2016) P. Schneider et al.   CHEMICAL COMMUNICATIONS

Descriptors and their selection methods in QSAR analysis: paradigm for drug design

(2016) Danishuddin et al.   DRUG DISCOVERY TODAY

Understanding the Roles of the “Two QSARs”

(2016) Toshio Fujita et al.   Journal of Chemical Information and Modeling

De Novo Design at the Edge of Chaos

(2016) Petra Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

A Bright Future for Evolutionary Methods in Drug Design

(2015) Tu C. Le et al.   ChemMedChem

Quantitative structure–activity relationship: promising advances in drug discovery platforms

(2015) Tao Wang et al.   Expert Opinion on Drug Discovery

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening

(2015) Qurrat Ul Ain et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design

(2014) M. Reddy et al.   CURRENT PHARMACEUTICAL DESIGN

Applying machine learning techniques for ADME-Tox prediction: a review

(2014) Vinícius Gonçalves Maltarollo et al.   Expert Opinion on Drug Metabolism & Toxicology

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2014) James L. McDonagh et al.   Journal of Chemical Information and Modeling

The Calculation of Molecular Structural Similarity: Principles and Practice

(2014) Peter Willett   Molecular Informatics

Comprehension of drug toxicity: Software and databases

(2013) Andrey A. Toropov et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Scoring Functions for Prediction of Protein-Ligand Interactions

(2013) Jui-Chih Wang et al.   CURRENT PHARMACEUTICAL DESIGN

Going further than Lipinski's rule in drug design

(2012) W Patrick Walters   Expert Opinion on Drug Discovery

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Voyages to the (un)known: adaptive design of bioactive compounds

(2008) Gisbert Schneider et al.   TRENDS IN BIOTECHNOLOGY