Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity

Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets

(2012) Elizabeth A. Proctor et al.   BIOPHYSICAL JOURNAL

QSAR Models for P-Glycoprotein Transport Based on a Highly Consistent Data Set

(2012) Fabio Broccatelli   Journal of Chemical Information and Modeling

Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers

(2012) Rima Hajjo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions

(2012) Alexander Sedykh et al.   PHARMACEUTICAL RESEARCH

Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening

(2011) Jui-Hua Hsieh et al.   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

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

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Synergies of Virtual Screening Approaches

(2008) Ingo Muegge   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach

(2006) I.M. Kapetanovic   CHEMICO-BIOLOGICAL INTERACTIONS