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MSF-HierGNN: a multi-source substructure-fusion hierarchical GNN method and web server to predict molecular property for drug design. [PDF]
Brief BioinformXiao M +6 more
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Molecular BioSystems, 2006
This is chapter 3 of the book Structure Based Drug Discovery (Edited by Roderick E. Hubbard) which forms part of the RSC Biomolecular Sciences series. More information about this book and the whole series is available from www.rsc.org/biomolecularsciences, email: or the RSC Sales team(sales@rsc.org).
Xavier, Barril, Robert, Soliva
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This is chapter 3 of the book Structure Based Drug Discovery (Edited by Roderick E. Hubbard) which forms part of the RSC Biomolecular Sciences series. More information about this book and the whole series is available from www.rsc.org/biomolecularsciences, email: or the RSC Sales team(sales@rsc.org).
Xavier, Barril, Robert, Soliva
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Lipophilicity in Molecular Modeling
Pharmaceutical Research, 1996The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions.The interest and applications of the MLP in molecular modeling are varied, as illustrated here.The MLP is a major tool to assess the dependence of lipophilicity ...
Testa, Bernard +4 more
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Molecular modelling and molecular dynamics of CFTR
Cellular and Molecular Life Sciences, 2016The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Isabelle, Callebaut +3 more
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Molecular modeling of phytochrome
Journal of Theoretical Biology, 1991Molecular models of phytochrome were generated to gain insight into structure-function relationships of this important, tetrapyrrole-containing plant protein. Molecular dynamics simulation of a 51-amino acid segment surrounding the chromophore attachment site in oat phytochrome (Cys-321) generated a folded structure.
J L, Gabriel, J K, Hoober
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International Journal of Foundations of Computer Science, 2006
This paper shows how to perform model checking, a technique for automatic program verification, by a DNA algorithm. Our method depends on two ideas. First, Kripke structures can be compactly represented in a DNA substrate, coding each state and each edge by a strand of DNA.
E. Allen Emerson +2 more
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This paper shows how to perform model checking, a technique for automatic program verification, by a DNA algorithm. Our method depends on two ideas. First, Kripke structures can be compactly represented in a DNA substrate, coding each state and each edge by a strand of DNA.
E. Allen Emerson +2 more
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Cheminformatics and molecular modeling
Cheminformatics, 2004AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Paul Verwer, Frank J. J. Leusen
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