E-LIB Suche - Ergebnisse für: Skillman, A.Geoffrey

1

Mechanistic Insights into Passive Membrane Permeability of ..:

Zhang, She ; Thompson, Jeff P. ; Xia, Junchao...
Journal of Chemical Information and Modeling. 62 (2022) 8 - p. 1891-1904 , 2022

Link: https://doi.org/10.1021/..

2

SAMPL6 challenge results from $$pK_a$$ predictions based on..:

Bannan, Caitlin C. ; Mobley, David L. ; Skillman, A. Geoffrey
Journal of Computer-Aided Molecular Design. 32 (2018) 10 - p. 1165-1177 , 2018

Link: https://doi.org/10.1007/..

3

Efficient calculation of SAMPL4 hydration free energies usi..:

Ellingson, Benjamin A. ; Geballe, Matthew T. ; Wlodek, Stanislaw...
Journal of Computer-Aided Molecular Design. 28 (2014) 3 - p. 289-298 , 2014

Link: https://doi.org/10.1007/..

4

SAMPL3: blinded prediction of host–guest binding affinities..:

Skillman, A. Geoffrey
Journal of Computer-Aided Molecular Design. 26 (2012) 5 - p. 473-474 , 2012

Link: https://doi.org/10.1007/..

5

Conformer Generation with OMEGA: Algorithm and Validation U..:

Hawkins, Paul C. D. ; Skillman, A. Geoffrey ; Warren, Gregory L...
Journal of Chemical Information and Modeling. 50 (2010) 4 - p. 572-584 , 2010

Link: https://doi.org/10.1021/..

6

Analysis of SM8 and Zap TK calculations and their geometric..:

Ellingson, Benjamin A. ; Skillman, A. Geoffrey ; Nicholls, Anthony
Journal of Computer-Aided Molecular Design. 24 (2010) 4 - p. 335-342 , 2010

Link: https://doi.org/10.1007/..

7

The SAMPL2 blind prediction challenge: introduction and ove..:

Geballe, Matthew T. ; Skillman, A. Geoffrey ; Nicholls, Anthony..
Journal of Computer-Aided Molecular Design. 24 (2010) 4 - p. 259-279 , 2010

Link: https://doi.org/10.1007/..

8

SAMPL2 challenge: prediction of solvation energies and taut..:

Skillman, A. Geoffrey ; Geballe, Matthew T. ; Nicholls, Anthony
Journal of Computer-Aided Molecular Design. 24 (2010) 4 - p. 257-258 , 2010

Link: https://doi.org/10.1007/..

9

How to do an evaluation: pitfalls and traps:

Hawkins, Paul C. D. ; Warren, Gregory L. ; Skillman, A. Geoffrey.
Journal of Computer-Aided Molecular Design. 22 (2008) 3-4 - p. 179-190 , 2008

Link: https://doi.org/10.1007/..

10

How to do an evaluation: pitfalls and traps:

Hawkins, Paul C. D. ; Warren, Gregory L. ; Skillman, A. Geoffrey.
Journal of Computer-Aided Molecular Design. 22 (2008) 3-4 - p. 191-192 , 2008

Link: https://doi.org/10.1007/..

11

Comparison of Shape-Matching and Docking as Virtual Screeni..:

Hawkins, Paul C. D. ; Skillman, A. Geoffrey ; Nicholls, Anthony
Journal of Medicinal Chemistry. 50 (2006) 1 - p. 74-82 , 2006

Link: https://doi.org/10.1021/..

12

A novel mechanism for inhibition of HIV-1 reverse transcrip..:

Skillman, A.Geoffrey ; Maurer, Karl W ; Roe, Diana C...
Bioorganic Chemistry. 30 (2002) 6 - p. 443-458 , 2002

Link: https://doi.org/10.1016/..

13

Design, docking, and evaluation of multiple libraries again..:

Lamb, Michelle L. ; Burdick, Keith W. ; Toba, Samuel...
Proteins: Structure, Function, and Genetics. 42 (2001) 3 - p. 296-318 , 2001

Link: https://doi.org/10.1002/..

14

Novel Cathepsin D Inhibitors Block the Formation of Hyperph..:

Bi, Xiaoning ; Haque, Tasir S. ; Zhou, Jun...
Journal of Neurochemistry. 74 (2000) 4 - p. 1469-1477 , 2000

Link: https://doi.org/10.1046/..

15

Development and screening of a polyketide virtual library f..:

Siani, Michael A ; Skillman, A.Geoffrey ; Carreras, Christopher W...
Journal of Molecular Graphics and Modelling. 18 (2000) 4-5 - p. 497-511 , 2000

Link: https://doi.org/10.1016/..