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Comparison of Shape-Matching and Docking as Virtual Screening Tools

Journal of medicinal chemistry, 2007-01, Vol.50 (1), p.74-82

2007

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The SAMPL2 blind prediction challenge: introduction and overview

Journal of computer-aided molecular design, 2010-04, Vol.24 (4), p.259-279

2010

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DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases

Journal of computer-aided molecular design, 2001-05, Vol.15 (5), p.411-428

2001

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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, 2010-04, Vol.50 (4), p.572-584

2010

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SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.473-474

Skillman, A. Geoffrey

2012

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

Journal of chemical information and modeling, 2022-04, Vol.62 (8), p.1891-1904

2022

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How to do an evaluation: pitfalls and traps

Journal of computer-aided molecular design, 2008-03, Vol.22 (3-4), p.179-190

2008

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SAMPL2 challenge: prediction of solvation energies and tautomer ratios

Journal of computer-aided molecular design, 2010-04, Vol.24 (4), p.257-258

2010

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

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.289-298

2014

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

Cancer research (Chicago, Ill.), 2009-06, Vol.69 (12), p.5073-5081

2009

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Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Journal of computer-aided molecular design, 2010-04, Vol.24 (4), p.335-342

2010

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Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II

Journal of medicinal chemistry, 1999-04, Vol.42 (8), p.1428-1440

1999

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

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1165-1177

2018

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

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1165-1177

2018

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Design, docking, and evaluation of multiple libraries against multiple targets

Proteins, structure, function, and bioinformatics, 2001-02, Vol.42 (3), p.296-318

2001

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How to do an evaluation: pitfalls and traps

Journal of computer-aided molecular design, 2008-03, Vol.22 (3-4), p.191-192

2008

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SAMPL6 challenge results from [Formula: see text] predictions based on a general Gaussian process model

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1165-1177

2018

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A novel mechanism for inhibition of HIV-1 reverse transcriptase

Bioorganic chemistry, 2002-12, Vol.30 (6), p.443-458

2002

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Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D

Chemistry & biology, 1997-04, Vol.4 (4), p.297-307

1997

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Rational Design of Novel Antimicrobials: Blocking Purine Salvage in a Parasitic Protozoan

Biochemistry (Easton), 1998-04, Vol.37 (16), p.5344-5348

1998

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A rapid method for exploring the protein structure universe

Proteins, structure, function, and bioinformatics, 1999-02, Vol.34 (3), p.317-332

1999

Volltextzugriff (PDF)

Orion ® A Cloud‐Native Molecular Design Platform

Computational Drug Discovery, 2024, p.579-615

2024

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Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore

Journal of molecular graphics & modelling, 2000-08, Vol.18 (4-5), p.497-511

2000

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Magnesium porphyrin radical cations: a theoretical study of substituent effects on the ground state

Journal of the American Chemical Society, 1992-11, Vol.114 (24), p.9538-9544

1992

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Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore

Journal of molecular graphics & modelling, 2000, Vol.18 (4-5), p.539-540

2000

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Comparison of Shape-Matching and Docking as Virtual Screening Tools

The SAMPL2 blind prediction challenge: introduction and overview

DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases

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

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

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

How to do an evaluation: pitfalls and traps

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

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

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

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II

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

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

Design, docking, and evaluation of multiple libraries against multiple targets

How to do an evaluation: pitfalls and traps

SAMPL6 challenge results from [Formula: see text] predictions based on a general Gaussian process model

A novel mechanism for inhibition of HIV-1 reverse transcriptase

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D

Rational Design of Novel Antimicrobials: Blocking Purine Salvage in a Parasitic Protozoan

A rapid method for exploring the protein structure universe

Orion ® A Cloud‐Native Molecular Design Platform

Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore

Magnesium porphyrin radical cations: a theoretical study of substituent effects on the ground state

Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore

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