Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

Drug Repurposing: Far Beyond New Targets for Old Drugs

(2012) T. I. Oprea et al.   AAPS Journal

Investigation of imatinib and other approved drugs as starting points for antidiabetic drug discovery with FXR modulating activity

(2012) Ramona Steri et al.   BIOCHEMICAL PHARMACOLOGY

Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors

(2012) Volker Hähnke et al.   Future Medicinal Chemistry

The Experimental Uncertainty of Heterogeneous Public Ki Data

(2012) Christian Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY

On the origins of drug polypharmacology

(2012) Xavier Jalencas et al.   MedChemComm

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

(2011) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

BindingDB and ChEMBL: online compound databases for drug discovery

(2011) Anne Mai Wassermann et al.   Expert Opinion on Drug Discovery

Effectiveness of 2D fingerprints for scaffold hopping

(2011) Eleanor J Gardiner et al.   Future Medicinal Chemistry

Computational tools for polypharmacology and repurposing

(2011) Janosch Achenbach et al.   Future Medicinal Chemistry

Design and Synthesis of Imidazopyridine Analogues as Inhibitors of Phosphoinositide 3-Kinase Signaling and Angiogenesis

(2011) Okseon Kim et al.   JOURNAL OF MEDICINAL CHEMISTRY

N-Fused Imidazoles As Novel Anticancer Agents That Inhibit Catalytic Activity of Topoisomerase IIα and Induce Apoptosis in G1/S Phase

(2011) Ashish T. Baviskar et al.   JOURNAL OF MEDICINAL CHEMISTRY

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

The productivity crisis in pharmaceutical R&D

(2011) Fabio Pammolli et al.   NATURE REVIEWS DRUG DISCOVERY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

(2011) John D Holliday et al.   Journal of Cheminformatics

In silico directed chemical probing of the adenosine receptor family

(2010) Filipe M. Areias et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Anticipating drug side effects by comparative pharmacology

(2010) Ricard Garcia-Serna et al.   Expert Opinion on Drug Metabolism & Toxicology

Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction

(2010) Gisbert Schneider et al.   Future Medicinal Chemistry

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

A Ligand-Based Approach to Mining the Chemogenomic Space of Drugs

(2008) Elisabet Gregori-Puigjane et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing

(2008) P. Schneider et al.   CURRENT MEDICINAL CHEMISTRY

Coverage and bias in chemical library design

(2008) Elisabet Gregori-Puigjané et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

(2008) Kristin E. D. Coan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Gisbert Schneider et al.   TRENDS IN BIOTECHNOLOGY