Troubleshooting unstable molecules in chemical space-Reference-Cited by-同舟云学术

Troubleshooting unstable molecules in chemical space

Published:2021 Issue:15 Volume:12 Page:5566-5573
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Senthil Salini¹²³⁴,Chakraborty Sabyasachi¹²³⁴,Ramakrishnan Raghunathan¹²³⁴^ORCID

Affiliation:

1. Tata Institute of Fundamental Research

2. Centre for Interdisciplinary Sciences

3. Hyderabad

4. India

Abstract

A high-throughput workflow for connectivity preserving geometry optimization minimizes unintended structural rearrangements during quantum chemistry big data generation.

Funder

Tata Institute of Fundamental Research

Department of Atomic Energy, Government of India

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC05591C

Reference37 articles.

1. Chemical space

2. Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

3. What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

4. BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry

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