Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor-Reference-Cited by-同舟云学术

Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor

Published:2021-05-05 Issue: Volume: Page:1-14
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Singh Maninder¹,Rajawat Jyotika²,Kuldeep Jitendra¹,Shukla Nidhi²,Mishra Durga Prasad²,Siddiqi Mohammad Imran¹

Affiliation:

1. Molecular and Structural Biology Division, CSIR-Central Drug Research Institute (CSIR-CDRI), Lucknow, India

2. Endocrinology Division, CSIR-Central Drug Research Institute (CSIR-CDRI), Lucknow, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1913229

Reference78 articles.

1. Poly(ADP-ribosyl)ation by PARP1: reaction mechanism and regulatory proteins

2. Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach

3. The Protein Data Bank

4. Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

5. Canonical sampling through velocity rescaling

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