SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.
Accepted version
Peer-reviewed
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Change log
Authors
Driver, Mark D https://orcid.org/0000-0002-8329-888X
Williamson, Mark J
De Mitri, Nicola https://orcid.org/0000-0002-7127-9585
Nikolov, Teodor
Hunter, Christopher https://orcid.org/0000-0002-5182-1859
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.
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Journal Title
J Chem Inf Model
Conference Name
Journal ISSN
1549-9596
1549-960X
1549-960X
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Publisher
American Chemical Society (ACS)
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All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/K025627/2)
Engineering and Physical Sciences Research Council (EP/M506485/1)
Engineering and Physical Sciences Research Council (EP/M506485/1)
Engineering and Physical Sciences Research Council (EP/M506485/1)