Haptic-assisted interactive molecular docking incorporating receptor flexibility
- Submitting institution
-
The University of East Anglia
- Unit of assessment
- 11 - Computer Science and Informatics
- Output identifier
- 182621959
- Type
- D - Journal article
- DOI
-
10.1021/acs.jcim.9b00112
- Title of journal
- Journal of Chemical Information and Modeling
- Article number
- -
- First page
- 2900
- Volume
- 59
- Issue
- 6
- ISSN
- 1549-9596
- Open access status
- Compliant
- Month of publication
- June
- Year of publication
- 2019
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- Yes
- Number of additional authors
-
3
- Research group(s)
-
-
- Citation count
- 4
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This paper presents methods for haptic-assisted molecular docking but crucially includes receptor flexibility which is significant when trying to dock structures. This is the first software tool which models the interaction forces whilst calculating the deformation of the receptor. Modelling receptor flexibility for interactive docking could lead to a software tool used for Structure-based drug design.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -