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Paul Sanschagrin
Paul Sanschagrin
Strategic Deployment Manager, Schrodinger
Email confirmado em schrodinger.com
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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes
RA Friesner, RB Murphy, MP Repasky, LL Frye, JR Greenwood, ...
Journal of medicinal chemistry 49 (21), 6177-6196, 2006
64662006
Cutting edge: Collaboration gets the most out of software
A Morin, B Eisenbraun, J Key, PC Sanschagrin, MA Timony, M Ottaviano, ...
elife 2, e01456, 2013
9222013
Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm
ML Raymer, PC Sanschagrin, WF Punch, S Venkataraman, ED Goodman, ...
Journal of Molecular Biology 265 (4), 445-464, 1997
2251997
SFCscore: scoring functions for affinity prediction of protein–ligand complexes
CA Sotriffer, P Sanschagrin, H Matter, G Klebe
Proteins: Structure, Function, and Bioinformatics 73 (2), 395-419, 2008
1462008
Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening
MI Zavodszky, PC Sanschagrin, LA Kuhn, RS Korde
Journal of computer-aided molecular design 16 (12), 883-902, 2002
1312002
The role of structure in antibody cross-reactivity between peptides and folded proteins
L Craig, PC Sanschagrin, A Rozek, S Lackie, LA Kuhn, JK Scott
Journal of molecular biology 281 (1), 183-201, 1998
1151998
The accessory subunit of mtDNA polymerase shares structural homology with aminoacyl-tRNA synthetases: implications for a dual role as a primer recognition factor and …
L Fan, PC Sanschagrin, LS Kaguni, LA Kuhn
Proceedings of the National Academy of Sciences 96 (17), 9527-9532, 1999
1141999
Cluster analysis of consensus water sites in thrombin and trypsin shows conservation between serine proteases and contributions to ligand specificity
PC Sanschagrin, LA Kuhn
Protein science 7 (10), 2054-2064, 1998
931998
Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid
M Podvinec, SP Lim, T Schmidt, M Scarsi, D Wen, LS Sonntag, ...
Journal of medicinal chemistry 53 (4), 1483-1495, 2010
912010
Improving database enrichment through ensemble docking
S Rao, PC Sanschagrin, JR Greenwood, MP Repasky, W Sherman, ...
Journal of Computer-Aided Molecular Design 22 (9), 621-627, 2008
842008
Physicochemical descriptors to discriminate protein–protein interactions in permanent and transient complexes selected by means of machine learning algorithms
P Block, J Paern, E Huellermeier, P Sanschagrin, CA Sotriffer, G Klebe
PROTEINS: Structure, Function, and Bioinformatics 65 (3), 607-622, 2006
782006
Simultaneous feature extraction and selection using a masking genetic algorithm
ML Raymer, WF Punch, ED Goodman, PC Sanschagrin, LA Kuhn
Proceedings of the 7th International Conference on Genetic Algorithms, 561-567, 1997
731997
Chemical Interrogation of the Malaria Kinome
ER Derbyshire, V Zuzarte‐Luís, AD Magalhães, N Kato, PC Sanschagrin, ...
ChemBioChem 15 (13), 1920-1930, 2014
362014
Strategies for antifilarial drug development
MA Kron, LA Kuhn, PC Sanschagrin, M Hartlein, M Grotli, S Cusack
J. Parasitol 89, S226-S235, 2003
102003
Computational techniques for modeling protein-ligand interactions and their application to serine proteases and asparaginyl-tRNA synthetase.
PC Sanschagrin
12002
Elucidating the Determinants of Conserved Protein Surface Solvation Using a Genetic Algorithm and Nearest Neighbor Classifier
ML Raymer, PC Sanschagrin, WF Punch, ED Goodman, LA Kuhn
11998
Induced fit in database screening
MI Zavodszky, PC Sanschagrin, LA Kuhn
Journal of Molecular Graphics and Modelling 18 (4), 558, 2000
2000
How Proteins Fold, Flex, and Bind Other Molecules
LA Kuhn, V Schnecke, ML Raymer, PC Sanschagrin
1999
Identifying the Determinants of Conserved Protein Solvation
ML Raymer, PC Sanschagrin, LA Kuhn
1998
Discovering the Chemistry of Conserved First-Shell and Active-Site Hydration in Proteins Using Pattern Classification with a Genetic Algorithm
ML Raymer, WF Punch, PC Sanschagrin, ED Goodman, LA Kuhn
1997
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Artigos 1–20