A. Geoffrey Skillman - Publications, H-index & Citations

A. Geoffrey Skillman

mirati therapeutics, inc.

22H指数

53论文数

5.2K被引数

收录论文 16

发表时间

Crystal Structure Prediction of Drug Molecules in the Cloud: A Collaborative Blind Challenge Study

CRYSTAL GROWTH & DESIGN

IF3.4

2025-01-07

OAAI

Bannan, Caitlin C.; Ovanesyan, Grigory; Darden, Thomas A.; Graves, Alan P.; Edge, Colin M.; Russo, Luca; Copley, Royston C. B.; Manas, Eric; Skillman, A. Geoffrey; Nicholls, Anthony; Muddana, Hari S.

Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-10-17

OAAI

Vithani, Neha; Zhang, She; Thompson, Jeffrey P.; Patel, Lara A.; Demidov, Alex; Xia, Junchao; Balaeff, Alexander; Mentes, Ahmet; Arnautova, Yelena A.; Kohlmann, Anna; Lawson, J. David; Nicholls, Anthony; Skillman, A. Geoffrey; Lebard, David N.

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-04-14

OAAI

Zhang, She; Thompson, Jeff P.; Xia, Junchao; Bogetti, Anthony T.; York, Forrest; Skillman, A. Geoffrey; Chong, Lillian T.; LeBard, David N.

SAMPL6 challenge results from pKa predictions based on a general Gaussian process model

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2018-10-15

OAAI

Bannan, Caitlin C.; Mobley, David L.; Skillman, A. Geoffrey

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2014-03-16

OAAI

Ellingson, Benjamin A.; Geballe, Matthew T.; Wlodek, Stanislaw; Bayly, Christopher I.; Skillman, A. Geoffrey; Nicholls, Anthony

Ligand Entropy in Gas-Phase, Upon Solvation and Protein Complexation. Fast Estimation with Quasi-Newton Hessian

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2010-06-18

PREAI

Wlodek, S.; Skillman, A. G.; Nicholls, A.

The SAMPL2 blind prediction challenge: introduction and overview

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2010-05-09

187

PREAI

Geballe, Matthew T.; Skillman, A. Geoffrey; Nicholls, Anthony; Guthrie, J. Peter; Taylor, Peter J.

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2010-04-30

PREAI

Ellingson, Benjamin A.; Skillman, A. Geoffrey; Nicholls, Anthony

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2010-04-28

OAAI

Skillman, A. Geoffrey; Geballe, Matthew T.; Nicholls, Anthony

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2010-03-17

1.4K

OAAI

Hawkins, Paul C. D.; Skillman, A. Geoffrey; Warren, Gregory L.; Ellingson, Benjamin A.; Stahl, Matthew T.

In vitro and In vivo Activity of Novel Small-Molecule Inhibitors Targeting the Pleckstrin Homology Domain of Protein Kinase B/AKT

CANCER RESEARCH

IF16.6

2009-06-15

OAAI

Moses, Sylvestor A.; Ali, M. Ahad; Song Zuohe; Lei Du-Cuny; Zhou, Li Li; Lemos, Robert; Ihle, Nathan; Skillman, A. Geoffrey; Zhang, Shuxing; Mash, Eugene A.; Powis, Garth; Meuillet, Emmanuelle J.

How to do an evaluation: pitfalls and traps (vol 22, pg 191, 2008)

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2008-03-14

OAAI

Hawkins, Paul C. D.; Warren, Gregory L.; Skillman, A. Geoffrey; Nicholls, Anthony

How to do an evaluation: pitfalls and traps

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2008-01-23

135

OAAI