Comparison of Shape-Matching and Docking as Virtual Screening Tools
Hawkins, Paul C. D, Skillman, A. Geoffrey, Nicholls, Anthony
Published in Journal of medicinal chemistry (11.01.2007)
Published in Journal of medicinal chemistry (11.01.2007)
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Journal Article
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Hawkins, Paul C. D, Skillman, A. Geoffrey, Warren, Gregory L, Ellingson, Benjamin A, Stahl, Matthew T
Published in Journal of chemical information and modeling (26.04.2010)
Published in Journal of chemical information and modeling (26.04.2010)
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Journal Article
DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases
Ewing, T J, Makino, S, Skillman, A G, Kuntz, I D
Published in Journal of computer-aided molecular design (01.05.2001)
Published in Journal of computer-aided molecular design (01.05.2001)
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Journal Article
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories
Zhang, She, Thompson, Jeff P, Xia, Junchao, Bogetti, Anthony T, York, Forrest, Skillman, A. Geoffrey, Chong, Lillian T, LeBard, David N
Published in Journal of chemical information and modeling (25.04.2022)
Published in Journal of chemical information and modeling (25.04.2022)
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Journal Article
How to do an evaluation: pitfalls and traps
Hawkins, Paul C. D., Warren, Gregory L., Skillman, A. Geoffrey, Nicholls, Anthony
Published in Journal of computer-aided molecular design (01.03.2008)
Published in Journal of computer-aided molecular design (01.03.2008)
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Journal Article
SAMPL2 challenge: prediction of solvation energies and tautomer ratios
Skillman, A. Geoffrey, Geballe, Matthew T., Nicholls, Anthony
Published in Journal of computer-aided molecular design (01.04.2010)
Published in Journal of computer-aided molecular design (01.04.2010)
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Journal Article
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Ellingson, Benjamin A., Geballe, Matthew T., Wlodek, Stanislaw, Bayly, Christopher I., Skillman, A. Geoffrey, Nicholls, Anthony
Published in Journal of computer-aided molecular design (01.03.2014)
Published in Journal of computer-aided molecular design (01.03.2014)
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Journal Article
Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II
Haque, Tasir S, Skillman, A. Geoffrey, Lee, Christina E, Habashita, Hiromu, Gluzman, Ilya Y, Ewing, Todd J. A, Goldberg, Daniel E, Kuntz, Irwin D, Ellman, Jonathan A
Published in Journal of medicinal chemistry (22.04.1999)
Published in Journal of medicinal chemistry (22.04.1999)
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Journal Article
In vitro and In vivo Activity of Novel Small-Molecule Inhibitors Targeting the Pleckstrin Homology Domain of Protein Kinase B/AKT
MOSES, Sylvestor A, AHAD ALI, M, POWIS, Garth, MEUILLET, Emmanuelle J, SONG ZUOHE, LEI, Du-Cuny, LI LI ZHOU, LEMOS, Robert, IHLE, Nathan, SKILLMAN, A. Geoffrey, SHUXING ZHANG, MASH, Eugene A
Published in Cancer research (Chicago, Ill.) (15.06.2009)
Published in Cancer research (Chicago, Ill.) (15.06.2009)
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Journal Article
Analysis of SM8 and Zap TK calculations and their geometric sensitivity
Ellingson, Benjamin A., Skillman, A. Geoffrey, Nicholls, Anthony
Published in Journal of computer-aided molecular design (01.04.2010)
Published in Journal of computer-aided molecular design (01.04.2010)
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Journal Article
Novel Cathepsin D Inhibitors Block the Formation of Hyperphosphorylated Tau Fragments in Hippocampus
Bi, Xiaoning, Haque, Tasir S., Zhou, Jun, Skillman, A. Geoffrey, Lin, Bin, Lee, Christine E., Kuntz, Irwin D., Ellman, Jonathan A., Lynch, Gary
Published in Journal of neurochemistry (01.04.2000)
Published in Journal of neurochemistry (01.04.2000)
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Journal Article
Design, docking, and evaluation of multiple libraries against multiple targets
Lamb, Michelle L., Burdick, Keith W., Toba, Samuel, Young, Malin M., Skillman, A. Geoffrey, Zou, Xiaoqin, Arnold, James R., Kuntz, Irwin D.
Published in Proteins, structure, function, and bioinformatics (15.02.2001)
Published in Proteins, structure, function, and bioinformatics (15.02.2001)
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Journal Article
How to do an evaluation: pitfalls and traps
Hawkins, Paul C. D., Warren, Gregory L., Skillman, A. Geoffrey, Nicholls, Anthony
Published in Journal of computer-aided molecular design (01.03.2008)
Published in Journal of computer-aided molecular design (01.03.2008)
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Journal Article
CombiDOCK: structure-based combinatorial docking and library design
Sun, Y, Ewing, T J, Skillman, A G, Kuntz, I D
Published in Journal of computer-aided molecular design (01.11.1998)
Published in Journal of computer-aided molecular design (01.11.1998)
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Journal Article
Rational Design of Novel Antimicrobials: Blocking Purine Salvage in a Parasitic Protozoan
Somoza, John R, Skillman, A. Geoffrey, Munagala, Narsimha R, Oshiro, C. M, Knegtel, Ronald M. A, Mpoke, Solomon, Fletterick, Robert J, Kuntz, Irwin D, Wang, Ching C
Published in Biochemistry (Easton) (21.04.1998)
Published in Biochemistry (Easton) (21.04.1998)
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Journal Article