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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Journal of medicinal chemistry, 2006-10, Vol.49 (21), p.6177-6196

2006

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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4364-4384

2016

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Journal of medicinal chemistry, 2004-03, Vol.47 (7), p.1739-1749

2004

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1752-1780

2005

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Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

Journal of computer-aided molecular design, 2012-06, Vol.26 (6), p.787-799

2012

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PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods

Journal of computational chemistry, 2002-12, Vol.23 (16), p.1601-1622

2002

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Efficient Exploration of Chemical Space with Docking and Deep Learning

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.7106-7119

2021

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AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling

Future medicinal chemistry, 2016-10, Vol.8 (15), p.1825-1839

2016

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Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Journal of chemical information and modeling, 2023-03, Vol.63 (6), p.1656-1667

2023

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Epik: pKa and Protonation State Prediction through Machine Learning

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388

2023

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Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

Journal of computational chemistry, 2004-01, Vol.25 (1), p.138-150

2004

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Epik: p K a and Protonation State Prediction through Machine Learning

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388

2023

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Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase

Journal of the American Chemical Society, 2003-06, Vol.125 (23), p.6892-6899

2003

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Improving database enrichment through ensemble docking

Journal of computer-aided molecular design, 2008-09, Vol.22 (9), p.621-627

2008

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Flexible ligand docking with Glide

Current Protocols in Bioinformatics, 2007-06, Vol.Chapter 8 (1), p.Unit 8.12-Unit 8.12

2007

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Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephenate: Mechanistic Interpretation via Near Attack Conformations

Journal of the American Chemical Society, 2003-06, Vol.125 (22), p.6663-6672

2003

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Epik: pK a and Protonation State Prediction through Machine Learning

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2380-2388

2023

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Improved semiempirical heats of formation through the use of bond and group equivalents

Journal of computational chemistry, 2002-03, Vol.23 (4), p.498-510

2002

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Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry

Journal of computational chemistry, 2004-01, Vol.25 (1), p.99-105

2004

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Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid

The Journal of chemical physics, 2002-01, Vol.116 (1), p.112-122

2002

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Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry

Journal of computational chemistry, 2004-01, Vol.25 (1), p.99-105

2004

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Ab initio and Monte Carlo study of solvent eÜects on a 1,3–dipolar cycloaddition

Faraday discussions, 1998, Vol.110, p.379

1998

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ChemInform Abstract: Solvent as Catalyst: Computational Studies of Organic Reactions in Solution

ChemInform, 1999-09, Vol.30 (38), p.no-no

1999

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Systemic Endocrine Instigation of Indolent Tumor Growth Requires Osteopontin

Cell, 2008-06, Vol.133 (6), p.994-1005

2008

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Stressful presentations: mild cold stress in laboratory mice influences phenotype of dendritic cells in naïve and tumor-bearing mice

Frontiers in immunology, 2014, Vol.5, p.23-23

2014

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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods

Efficient Exploration of Chemical Space with Docking and Deep Learning

AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Epik: pKa and Protonation State Prediction through Machine Learning

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

Epik: p K a and Protonation State Prediction through Machine Learning

Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase

Improving database enrichment through ensemble docking

Flexible ligand docking with Glide

Investigation of Solvent Effects for the Claisen Rearrangement of Chorismate to Prephenate: Mechanistic Interpretation via Near Attack Conformations

Epik: pK a and Protonation State Prediction through Machine Learning

Improved semiempirical heats of formation through the use of bond and group equivalents

Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry

Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid

Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry

Ab initio and Monte Carlo study of solvent eÜects on a 1,3–dipolar cycloaddition

ChemInform Abstract: Solvent as Catalyst: Computational Studies of Organic Reactions in Solution

Systemic Endocrine Instigation of Indolent Tumor Growth Requires Osteopontin

Stressful presentations: mild cold stress in laboratory mice influences phenotype of dendritic cells in naïve and tumor-bearing mice

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