Description     Claims     Drawing  

US15187018B   [0001] 
US9373059B   [0001] 
US62236962B   [0001] 
US20150238148A1   [0004] 

Glossary of Basic Terms in Polymer Science   [0048] 
Fundamentals of Polymer Science   [0048] 
Polymer physics   [0049] 
Proceedings of the National Academy of Sciences USA   [0050] 
Science   [0050] 
Chemistry & Biology   [0050] 
Adv. Drug Del. Rev.   [0065] 
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem   [0069] 
Molecular docking using shape descriptors   [0070] 
Molecular docking to ensembles of protein structures   [0070] 
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility   [0071] 
Automated docking of ligands to antibodies: methods and applications   [0071] 
Automated Docking Using a Lamarckian Genetic Algorithm and Empirical Binding Free Energy Function   [0071] 
A Fast Flexible Docking Method Using an Incremental Construction Algorithm   [0072] 
Development and Validation of a Genetic Algorithm for flexible Docking   [0073] 
Studies in Molecular Dynamics. I. General Method   [0074] 
J.Ch.Ph.   [0074] 
Structural Protein-Ligand Interaction Fingerprints (SPLIF) for Structure-Based Virtual Screening: Method and Benchmark Study   [0084] 
Pipeline Pilot   [0084] 
Structural Interaction Fingerprint (SIFt): A Novel Method for Analyzing Three-Dimensional Protein-Ligand Binding Interactions   [0085] 
APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening   [0086] 
Cavity search: An algorithm for the isolation and display of cavity-like binding regions   [0093] 
Ligsite: automatic and efficient detection of potential small molecule-binding sites in proteins   [0093]  [0157] 
Validation of the General Purpose Tripos Force Field   [0095] 
Practical Protein Crystallography   [0096] 
ADADELTA: an adaptive learning rate method   [0142]  [0159] 
Neurocomputing: Foundations of research   [0142]  [0159] 
Directory of useful decoys, enhanced (dud-e): Better ligands and decoys for better benchmarking   [0151]  [0152]  [0153]  [0154] 
Systematic identification and classification of three-dimensional activity cliffs   [0151] 
Virtual Decoy Sets for Molecular Docking Benchmarks   [0152] 
Normalizing molecular clocking rankings using virtually generated decoys   [0152] 
Extended-connectivity fingerprints   [0152] 
The chembl bioactivity database: an update   [0154] 
sc-pclb: a 3d-database of ligandable binding sites 10 years on   [0154] 
New substructure filters for removal of pan assay interference compounds (pains) from screening libraries and for their exclusion in bioassays   [0154] 
Rules for identifying potentially reactive or promiscuous compounds   [0154]  [0154] 
ZINC-a free database of commercially available compounds for virtual screening   [0154] 
The properties of known drugs. I. molecular frameworks   [0154] 
Systematic identification and classification of three-dimensional activity cliffs   [0155]  [0169] 
Rectified linear units improve restricted Boltzmann machines   [0156] 
sc-pdb: a 3d-database of ligandable binding sites 10 years on   [0157] 
Structural protein ligand interaction fingerprints (splif) for structure-based virtual screening: Method and benchmark study   [0157] 
Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions   [0157] 
Apif: A new interaction fingerprint based on atom pairs and its application to virtual screening   [0157] 
Imagenet classification with deep convolutional neural networks   [0158]  [0171] 
Lessons learned in empirical scoring with smina from the csar2011 benchmarking exercise   [0160] 
Autodock vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading   [0160] 
Rapid context-dependent ligand desolvation in molecular docking   [0161] 
Community benchmarks for virtual screening   [0172] 
Beware of machine learning-based scoring functions on the danger of developing black boxes   [0172] 
Surftex-dock: Docking benchmarks and real-world application   [0172] 
Samp14 & dock3.7: lessons for automated docking procedures   [0172] 
Ligand pose and orientational sampling in molecular docking   [0172]