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

Volume: 52, Issue: 11, Pages: 2864 - 2875
Published: Nov 1, 2012
Abstract
Drug molecules consist of a few tens of atoms connected by covalent bonds. How many such molecules are possible in total and what is their structure? This question is of pressing interest in medicinal chemistry to help solve the problems of drug potency, selectivity, and toxicity and reduce attrition rates by pointing to new molecular series. To better define the unknown chemical space, we have enumerated 166.4 billion molecules of up to 17...
Paper Details
Title
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Published Date
Nov 1, 2012
Volume
52
Issue
11
Pages
2864 - 2875
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