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

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Authors

Driver, Mark D

Williamson, Mark J

De Mitri, Nicola

Nikolov, Teodor

Hunter, Christopher

Publication Date

2021-11-22

Journal Title

J Chem Inf Model

ISSN

1549-9596

Publisher

American Chemical Society (ACS)

Language

eng

Type

Article

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Citation

Driver, M. D., Williamson, M. J., De Mitri, N., Nikolov, T., & Hunter, C. (2021). SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.. J Chem Inf Model 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.

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

External DOI: https://doi.org/10.1021/acs.jcim.1c01006

This record's URL: https://www.repository.cam.ac.uk/handle/1810/329689

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