SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications

[Image: see text] We present the SSIPTools suite of programs. SSIPTools is a collection of software modules enabling the use of the Surface Site Interaction Point (SSIP) molecular descriptors, used for the modeling of noncovalent interactions in neutral organic molecules. It contains an implementati...

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Autores principales: Driver, Mark D., Williamson, Mark J., De Mitri, Nicola, Nikolov, Teodor, Hunter, Christopher A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8611717/
https://www.ncbi.nlm.nih.gov/pubmed/34714077
http://dx.doi.org/10.1021/acs.jcim.1c01006
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author Driver, Mark D.
Williamson, Mark J.
De Mitri, Nicola
Nikolov, Teodor
Hunter, Christopher A.
author_facet Driver, Mark D.
Williamson, Mark J.
De Mitri, Nicola
Nikolov, Teodor
Hunter, Christopher A.
author_sort Driver, Mark D.
collection PubMed
description [Image: see text] We present the SSIPTools suite of programs. SSIPTools is a collection of software modules enabling the use of the Surface Site Interaction Point (SSIP) molecular descriptors, used for the modeling of noncovalent interactions in neutral organic molecules. It contains an implementation of the workflow for the generation of the SSIP descriptors, as well as the Functional Group Interaction Profiles (FGIPs) and Solvent Similarity Indexes (SSIs) applications, based on the SSIMPLE (Surface Site Interaction model for the Properties of Liquids at Equilibria) approach.
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spelling pubmed-86117172021-11-26 SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications Driver, Mark D. Williamson, Mark J. De Mitri, Nicola Nikolov, Teodor Hunter, Christopher A. J Chem Inf Model [Image: see text] We present the SSIPTools suite of programs. SSIPTools is a collection of software modules enabling the use of the Surface Site Interaction Point (SSIP) molecular descriptors, used for the modeling of noncovalent interactions in neutral organic molecules. It contains an implementation of the workflow for the generation of the SSIP descriptors, as well as the Functional Group Interaction Profiles (FGIPs) and Solvent Similarity Indexes (SSIs) applications, based on the SSIMPLE (Surface Site Interaction model for the Properties of Liquids at Equilibria) approach. American Chemical Society 2021-10-29 2021-11-22 /pmc/articles/PMC8611717/ /pubmed/34714077 http://dx.doi.org/10.1021/acs.jcim.1c01006 Text en © 2021 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Driver, Mark D.
Williamson, Mark J.
De Mitri, Nicola
Nikolov, Teodor
Hunter, Christopher A.
SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title_full SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title_fullStr SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title_full_unstemmed SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title_short SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications
title_sort ssiptools: software and methodology for surface site interaction point (ssip) approach and applications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8611717/
https://www.ncbi.nlm.nih.gov/pubmed/34714077
http://dx.doi.org/10.1021/acs.jcim.1c01006
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