gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison

Enhancing Molecular Shape Comparison by Weighted Gaussian Functions

(2013) Xin Yan et al.   Journal of Chemical Information and Modeling

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit 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

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists

(2011) Wenxia Zhao et al.   Journal of Chemical Information and Modeling

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

(2011) Xiaofeng Liu 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

Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring

(2011) G. Madhavi Sastry et al.   Journal of Chemical Information and Modeling

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 2. Prospective Case Study in the Discovery of Diverse p90 Ribosomal S6 Protein Kinase 2 Inhibitors To Suppress Cell Migration

(2011) Weiqiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fast and accurate protein substructure searching with simulated annealing and GPUs

(2010) Alex D Stivala et al.   BMC BIOINFORMATICS

SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs

(2010) Imran S. Haque et al.   Journal of Chemical Information and Modeling

Molecular Shape and Medicinal Chemistry: A Perspective

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

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

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

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

(2009) Johannes Kirchmair et al.   Journal of Chemical Information and Modeling

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

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

Accelerating molecular dynamic simulation on graphics processing units

(2009) Mark S. Friedrichs et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PAPER—Accelerating parallel evaluations of ROCS

(2009) Imran S. Haque et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints

(2008) Jennifer Venhorst et al.   JOURNAL OF MEDICINAL CHEMISTRY