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Journal Articles
- 2024
[j12]Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia
, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari:
"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 databases. J. Cheminformatics 16(1): 21 (2024)- 2023
- [j11]Sohvi Luukkonen, Erik Meijer, Giovanni Tricarico, Johan Hofmans, Pieter F. W. Stouten, Gerard J. P. van Westen, Eelke B. Lenselink:
Large-Scale Modeling of Sparse Protein Kinase Activity Data. J. Chem. Inf. Model. 63(12): 3688-3696 (2023) - 2021
- [j10]Eelke B. Lenselink, Pieter F. W. Stouten:
Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge. J. Comput. Aided Mol. Des. 35(8): 901-909 (2021) - 2018
- [j9]Denis Bucher, Pieter F. W. Stouten, Nicolas Triballeau:
Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods. J. Chem. Inf. Model. 58(3): 692-699 (2018) - 2007
- [j8]Cornel Catana, Pieter F. W. Stouten:
Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery. J. Chem. Inf. Model. 47(1): 85-91 (2007) - 2005
- [j7]Karen 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:
Understanding and modulating cyclin-dependent kinase inhibitor specificity: molecular modeling and biochemical evaluation of pyrazolopyrimidinones as CDK2/cyclin A and CDK4/cyclin D1 inhibitors. J. Comput. Aided Mol. Des. 19(2): 111-122 (2005) - [j6]Cornel Catana, Hua Gao, Christian Orrenius, Pieter F. W. Stouten:
Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 45(1): 170-176 (2005) - 2004
- [j5]Romano T. Kroemer, Anna Vulpetti, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlén, Pieter F. W. Stouten:
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations. J. Chem. Inf. Model. 44(3): 871-881 (2004) - [j4]Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti, Pieter F. W. Stouten, Romano T. Kroemer:
Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms. J. Chem. Inf. Model. 44(3): 882-893 (2004) - 2001
- [j3]Lu Wang, Yong Duan, Pieter F. W. Stouten, George V. De Lucca, Ronald M. Klabe, Peter A. Kollman:
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 calculations. J. Comput. Aided Mol. Des. 15(2): 145-156 (2001) - 2000
- [j2]G. Patrick Brady Jr., Pieter F. W. Stouten:
Fast prediction and visualization of protein binding pockets with PASS. J. Comput. Aided Mol. Des. 14(4): 383-401 (2000) - 1995
- [j1]Brock A. Luty, Zelda R. Wasserman, Pieter F. W. Stouten, C. Nicholas Hodge, Martin Zacharias, James Andrew McCammon:
A Molecular Mechanics/Grid Method for Evaluation of Ligand-Receptor Interactions. J. Comput. Chem. 16(4): 454-464 (1995)
Conference and Workshop Papers
- 1992
- [c1]Chris Sander, Reinhard Schneider, Pieter F. W. Stouten:
The Human Genome and High Performance Computing in Molecular Biology. Supercomputer 1992: 32-48
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