Pieter F. W. Stouten - researchr alias

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Viewing Publication 1 - 12 from 12

2024

"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databasesCandida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari. jcheminf, 16(1):21, December 2024. [doi]

2021

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challengeEelke B. Lenselink, Pieter F. W. Stouten. jcamd, 35(8):901-909, 2021. [doi]

2018

Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based MethodsDenis Bucher, Pieter F. W. Stouten, Nicolas Triballeau. jcisd, 58(3):692-699, 2018. [doi]

2007

Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug DiscoveryCornel Catana, Pieter F. W. Stouten. jcisd, 47(1):85-91, 2007. [doi]

2005

Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic CompoundsCornel Catana, Hua Gao, Christian Orrenius, Pieter F. W. Stouten. jcisd, 45(1):170-176, 2005. [doi]

Understanding and modulating cyclin-dependent kinase inhibitor specificity: molecular modeling and biochemical evaluation of pyrazolopyrimidinones as CDK2/cyclin A and CDK4/cyclin D1 inhibitorsKaren A. Rossi, Jay A. Markwalder, Steven P. Seitz, Chong-Hwan Chang, Sarah Cox, Michael D. Boisclair, Leonardo Brizuela, Stephen L. Brenner, Pieter F. W. Stouten. jcamd, 19(2):111-122, 2005. [doi]

2004

2001

Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculationsLu Wang, Yong Duan, Pieter F. W. Stouten, George V. De Lucca, Ronald M. Klabe, Peter A. Kollman. jcamd, 15(2):145-156, 2001. [doi]

2000

Fast prediction and visualization of protein binding pockets with PASSG. Patrick Brady Jr., Pieter F. W. Stouten. jcamd, 14(4):383-401, 2000. [doi]

1995

A Molecular Mechanics/Grid Method for Evaluation of Ligand-Receptor InteractionsBrock A. Luty, Zelda R. Wasserman, Pieter F. W. Stouten, C. Nicholas Hodge, Martin Zacharias, James Andrew McCammon. jcc, 16(4):454-464, 1995.

1992

The Human Genome and High Performance Computing in Molecular BiologyChris Sander, Reinhard Schneider, Pieter F. W. Stouten. supercomputer 1992: 32-48

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