(Keys for Novel drug designing & optimization for anti-cancer activity)

Enhancing Probability to Hit Target:
Selective targeting is the most important aim during designing and synthesis of small molecules for future drug developments. This database is a manually curated database. Sub-structures will be of key benefits for designing of potential small molecules. It is based on Relative Unified Mechanical Skill Score of Atom (RUMSSA) Algorithm (https://www.biorxiv.org/content/10.1101/2020.02.02.931436v1.full) for extraction of Sub-Structure from Co-Crystallized PDB Ligand for Selective Targeting.

Sub-Structure Database

Input your key term to filter the table:

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If error comes, Use: Alternate Link to Download Sub-Structure

PDB Co-Crystal Ligand PubMed ID Resolution (Angstrom) Structure Details Expression System Source Organism Sub-Structure

Acknowledgement: Dr. Om Prakash expresses gratitude to Indian council of Medical Research (ICMR) New Delhi-110029, India for providing research funding as a Research Associate Fellowship (IRIS no.: 2020-5987). OP is also thankful to CSIR-CIMAP, Lucknow-226021, India for providing an infra-structure facility of computational biology.



Director, CSIR-Central Institute of Medicinal and Aromatic Plants, P.O-CIMAP,Near Kukrail Picnic Spot Lucknow-226015.

Work Location

Technology Dissemination and Computational Biology Division,
CSIR-Central Institute of Medicinal & Aromatic Plants, P.O.-CIMAP,
Kukrail Picnic Spot Road, Lucknow-226015 (Uttar Pradesh), India,
Call: +91-522-2718668
Email: f.khan@cimap.res.in; mailbox4op@gmail.com