Aimy , Sebastian and Andreas, Bender and Vibin , Ramakrishnan (2010) Virtual Activity Profiling of Bioactive Molecules by 1D Fingerprinting. Molecular informatics, 29 (11). pp. 773-9. ISSN 1868-1751

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Abstract

The overall aim of any small-molecule drug discovery project is to identify a molecule that preferentially modulates a single protein target (or a well-defined set thereof), and where this target structure may or may not be well characterized. High-throughput strategies in chemical synthesis, advances in protein crystallography, as well as those in multi-dimensional NMR, have contributed to the exponential increase in the availability of protein-ligand complexes in publicly available repositories.[1] This opened the way to design novel molecules by exploiting structural characteristics of ligand-protein interaction, such as Structural Interaction Fingerprints (SiFT),[2] and related methods.[3] Improved computational methods such as data mining have in some cases emerged as a cost effective supplement to screening huge chemical libraries.[4,5, 6] However, diversity of methods is also important, since many of them show orthogonal results[ 7] which makes the development of single model in many cases difficult. Hence the aim of the current work is to generate an intuitively accessible representation for ligand molecules and facilitating an efficient topology based similarity search of those molecules to the user.

Item Type:	Article
Uncontrolled Keywords:	1D Molecular representation; Molecular fingerprints; Pharmacophore; Potential pharmacophoric points; Similarity searching; Virtual screening
Subjects:	Bio-Imaging Facility Laboratory Medicine & Molecular Diagnostics
Depositing User:	Central Library RGCB
Date Deposited:	06 Jun 2019 08:08
Last Modified:	06 Jun 2019 08:08
URI:	http://rgcb.sciencecentral.in/id/eprint/778

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