The Future of Virtual Compound Screening

Chemoinformatics: A view of the field and current trends in method development

(2012) Martin Vogt et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Established and Emerging Trends in Computational Drug Discovery in the Structural Genomics Era

(2012) Olivier Taboureau et al.   CHEMISTRY & BIOLOGY

A scalable and accurate method for classifying protein–ligand binding geometries using a MapReduce approach

(2012) T. Estrada et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Virtual compound screening in drug discovery

(2012) Dagmar Stumpfe et al.   Future Medicinal Chemistry

Analysis of structure-based virtual screening studies and characterization of identified active compounds

(2012) Peter Ripphausen et al.   Future Medicinal Chemistry

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Progress in Computational Medicinal Chemistry

(2012) Jürgen Bajorath   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based drug screening for G-protein-coupled receptors

(2012) Brian K. Shoichet et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

An overview of the Hadoop/MapReduce/HBase framework and its current applications in bioinformatics

(2011) Ronald C Taylor   BMC BIOINFORMATICS

Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods

(2011) Nagamani Sukumar et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

The role of computational methods in the identification of bioactive compounds

(2011) Meir Glick et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance

(2011) Martin Vogt et al.   Journal of Chemical Information and Modeling

Accelerating Chemical Database Searching Using Graphics Processing Units

(2011) Pu Liu et al.   Journal of Chemical Information and Modeling

GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison

(2011) Chao Ma et al.   Journal of Chemical Information and Modeling

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening

(2011) Steven L. Swann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational chemogenomics

(2011) Edgar Jacoby   Wiley Interdisciplinary Reviews-Computational Molecular Science

A tree-based method for the rapid screening of chemical fingerprints

(2010) Thomas G Kristensen et al.   Algorithms for Molecular Biology

Virtual Screening in Drug Design and Development

(2010) Sergio F. Sousa et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

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

Hashing Algorithms and Data Structures for Rapid Searches of Fingerprint Vectors

(2010) Ramzi Nasr et al.   Journal of Chemical Information and Modeling

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits

(2009) Britta Nisius et al.   Chemical Biology & Drug Design

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

(2009) Britta Nisius et al.   ChemMedChem

Compressed Binary Bit Trees: A New Data Structure For Accelerating Database Searching

(2009) Andrew Smellie   Journal of Chemical Information and Modeling

Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis

(2009) Britta Nisius et al.   Journal of Chemical Information and Modeling

An Intersection Inequality Sharper than the Tanimoto Triangle Inequality for Efficiently Searching Large Databases

(2009) Pierre Baldi et al.   Journal of Chemical Information and Modeling

GPU Accelerated Support Vector Machines for Mining High-Throughput Screening Data

(2009) Quan Liao et al.   Journal of Chemical Information and Modeling

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anton, a special-purpose machine for molecular dynamics simulation

(2008) David E. Shaw et al.   COMMUNICATIONS OF THE ACM

Computational analysis of ligand relationships within target families

(2008) Jürgen Bajorath   CURRENT OPINION IN CHEMICAL BIOLOGY

Virtual screening of chemical libraries for drug discovery

(2008) Darren VS Green   Expert Opinion on Drug Discovery

Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR

(2008) Pierre Baldi et al.   Journal of Chemical Information and Modeling

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

(2008) Steven W. Muchmore et al.   Journal of Chemical Information and Modeling

What do we know and when do we know it?

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