title: Role of computational efficiency indices and pose clustering in effective decision making: An example of annulated furanones in Pf-DHFR space.
abstract: In the present report, the role of computationally estimated efficiency indices and pose clustering has been demonstrated in effective decision making, resource management and chemical prioritization. As an example, 720 annulated furanones from six different scaffold classes were computationally docked against Pf-DHFR active site using AutoDock 4.2. Many trends were established by navigating efficiency indices (BEI and SEI) in 2D planes. These trends were then explained by comparing interaction profiles of docked poses with that of known actives/inhibitors. Cases where trends emerged from efficiency plots resonated well with the pattern of a particular cluster diagram were considered as guidelines for optimization purpose. These kind of guidelines can help medicinal chemists in prioritization their work and in effective management of time, energy and chemical resources.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, 247667, India.
authors.forename: Manoj
authors.initials: M
authors.lastname: Kumar
authors.affiliation: Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, 247667, India.
authors.forename: Tanpreet
authors.initials: T
authors.lastname: Kaur
authors.affiliation: Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, 247667, India. Electronic address: anujsfcy@iitr.ernet.in.
authors.forename: Anuj
authors.initials: A
authors.lastname: Sharma
keywords: AutoDock; BEI; Docking; Efficiency indices; Pose clustering; SEI