NDLI: Energy-Field Optimization and Haptic-Based Molecular Docking and Assembly Search System for Computer-Aided Molecular Design (CAMD)

Content Provider	IEEE Xplore Digital Library
Author	Lai-Yuen, S.K. Yuan-Shin Lee
Copyright Year	2006
Description	Author affiliation: Dept. of Industrial & Management Systems Eng., University of South Florida, Tampa, Florida 33620-5350 U.S.A. E-mail: laiyuen@eng.usf.edu (Lai-Yuen, S.K.)
Abstract	This paper presents a new system using a haptic device with an automatic molecular docking and assembly search method for the problems of molecular docking and molecular assembly in computer-aided molecular design (CAMD). The developed haptic force-torque feedback provides the users an intuitive tool for understanding the interactions among molecules while an automatic docking and assembly search method, NanoDAS, assists the user on determining the docking and assembly feasibility. The proposed system can be used as a tool to screen out candidate molecules that are infeasible, in terms of geometry and energy, to dock or assemble into a larger molecule. This identification of feasible molecules can significantly improve and accelerate the discovery and design of new pharmaceutical drugs and nanoscale devices in CAMD. Computer implementation and illustrative examples are also presented in this paper.
Starting Page	233
Ending Page	240
File Size	769751
Page Count	8
File Format	PDF
ISBN	1424402263
DOI	10.1109/HAPTIC.2006.1627072
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2006-03-25
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Design optimization Assembly systems Haptic interfaces Search methods Force feedback Geometry Acceleration Pharmaceuticals Drugs Nanoscale devices nanotechnology Computer-aided molecular design molecular docking molecular assembly
Content Type	Text
Resource Type	Article

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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