A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons

Ultrafast shape recognition: method and applications

(2010) Pedro J Ballester   Future Medicinal Chemistry

Extended-Connectivity Fingerprints

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

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Spherical-harmonic decomposition for molecular recognition in electron-density maps

(2009) Frank P. DiMaio et al.   International Journal of Data Mining and Bioinformatics

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

(2009) Mikko J. Vainio et al.   Journal of Chemical Information and Modeling

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

(2009) Pedro J. Ballester et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Optimal assignment methods for ligand-based virtual screening

(2009) Andreas Jahn et al.   Journal of Cheminformatics

Towards improving compound selection in structure-based virtual screening

(2008) Bohdan Waszkowycz   DRUG DISCOVERY TODAY

FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set

(2008) Timothy J. Cheeseright et al.   Journal of Chemical Information and Modeling

Comparison of Ligand-Based and Receptor-Based Virtual Screening of HIV Entry Inhibitors for the CXCR4 and CCR5 Receptors Using 3D Ligand Shape Matching and Ligand−Receptor Docking

(2008) Violeta I. Pérez-Nueno et al.   Journal of Chemical Information and Modeling

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

(2008) Ray M. Marín et al.   Journal of Chemical Information and Modeling

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

(2008) Andrew C. Good et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

(2008) Johannes Kirchmair et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

What do we know and when do we know it?

(2008) Anthony Nicholls   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Recommendations for evaluation of computational methods

(2008) Ajay N. Jain et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery

(2008) Johannes Kirchmair et al.   JOURNAL OF MEDICINAL CHEMISTRY

ParaFrag—an approach for surface-based similarity comparison of molecular fragments

(2008) Arjen-Joachim Jakobi et al.   JOURNAL OF MOLECULAR MODELING