Abstract
Fragment-based methods for drug optimization have great potential; however, time, expense and sensitivity considerations associated with NMR and x-ray crystallographic based methods limit their applicability. As an alternative we have developed a computational approach, SILCS: Site Identification by Ligand Competitive Saturation, that uses explicit solvent all-atom molecular dynamics to identify binding sites on protein surfaces for functional groups. Information from the SILCS approach may then be combined with structural information on an inhibitor-protein complex to facilitate modification of the ligand to improve its binding affinity. An overview of SILCS and its application to inhibitor-ligand optimization will be presented.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
