SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.
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Publication Date
2021-11-22Journal Title
J Chem Inf Model
ISSN
1549-9596
Publisher
American Chemical Society (ACS)
Volume
61
Issue
11
Pages
5331-5335
Language
eng
Type
Article
This Version
VoR
Metadata
Show full item recordCitation
Driver, M. D., Williamson, M. J., De Mitri, N., Nikolov, T., & Hunter, C. A. (2021). SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.. J Chem Inf Model, 61 (11), 5331-5335. https://doi.org/10.1021/acs.jcim.1c01006
Abstract
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.
Keywords
Solvents, Software, Workflow
Sponsorship
Engineering and Physical Sciences Research Council (EP/M506485/1)
Funder references
Engineering and Physical Sciences Research Council (EP/K025627/2)
Engineering and Physical Sciences Research Council (EP/M506485/1)
Identifiers
PMC8611717, 34714077
External DOI: https://doi.org/10.1021/acs.jcim.1c01006
This record's URL: https://www.repository.cam.ac.uk/handle/1810/332232
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