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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Detalles Bibliográficos
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
Descripción
Sumario:[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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