Development and Structure-Activity Relationship (SAR) of Novel Benzimidazole KRAS Inhibitors

Rachit Mukkamala, Eeshi Uppalapati, Smita Ektare, Harshita Krupadanam, Aarya Morgaonkar, Aaryana Afroz

DOI for all versions: 10.5281/zenodo.4480487

DOI for current version (v1.0.1):

Contents

This repository contains all supplementary materials used and compiled for the research paper listed above. Contents include:

• Complete Benzimidazole Library: A compilation of all 297 benzimidazole compounds screened for this research paper, as well as the list of 194 Lipinski Rule of 5 cleared copounds
• Descriptor Analysis Scripts: Python and R scripts used to compile and analyze trends in chemical descriptors across the benzimidazole library.

Batch HTVS Script

To access the Batch HTVS script used for this paper, please visit the following repository: https://github.com/RackS103/Batch-HTVS

Citation

Please acknowledge the use of any supplementary materials from this paper as follows:

• Rachit Mukkamala, Eeshi Uppalapati, Smita Ektare, Harshita Krupadanam, Aarya Morgaonkar, Aaryana Afroz. (2021). Development and Structure-Activity Relationship (SAR) of Novel Benzimidazole KRAS Inhibitors.

Please also cite any dependencies used by each computational script. For detailed information about the dependencies used for each script, please view the README within each folder.