How similar are those molecules after all? Use two descriptors and you will have three different answers

Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases

(2010) Munikumar R. Doddareddy et al.   ChemMedChem

Pharmacophore-based virtual screening: a review of recent applications

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

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

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

Compound bioactivities go public

(2010) Andreas Bender   Nature Chemical Biology

Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

(2009) Britta Nisius et al.   ChemMedChem

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

(2009) Ye Hu et al.   ChemMedChem

Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors

(2009) Dennis M. Krüger et al.   ChemMedChem

Bayesian Modeling in Virtual High Throughput Screening

(2009) Anthony Klon   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

(2009) Modest von Korff et al.   Journal of Chemical Information and Modeling

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization

(2009) Ruchi R. Mittal et al.   Journal of Chemical Information and Modeling

Alpha Shapes Applied to Molecular Shape Characterization Exhibit Novel Properties Compared to Established Shape Descriptors

(2009) J. Anthony Wilson et al.   Journal of Chemical Information and Modeling

Critical Comparison of Virtual Screening Methods against the MUV Data Set

(2009) Pekka Tiikkainen et al.   Journal of Chemical Information and Modeling

The effect of structural redundancy in validation sets on virtual screening performance

(2009) Robert D. Clark et al.   JOURNAL OF CHEMOMETRICS

Scaffold Diversity Analysis of Compound Data Sets Using an Entropy-Based Measure

(2009) Jose L. Medina-Franco et al.   Quantitative structure-activity relationships & combinatorial science

Similarity-Based Virtual Screening with a Bayesian Inference Network

(2008) Ammar Abdo et al.   ChemMedChem

Drug-Binding Databases

(2008) Luis Fernando Macedo Timmers et al.   CURRENT DRUG TARGETS

What has virtual screening ever done for drug discovery?

(2008) David E Clark   Expert Opinion on Drug Discovery

Essential Factors for Successful Virtual Screening

(2008) Markus Seifert et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Diversity-oriented synthesis; a spectrum of approaches and results

(2008) Richard J. Spandl et al.   ORGANIC & BIOMOLECULAR CHEMISTRY