| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877761 | Journal of Molecular Graphics and Modelling | 2017 | 9 Pages |
Abstract
- AutoGrow is an evolutionary algorithm that facilitates drug design and optimization.
- AutoGrow is now improved because it uses the rules of click chemistry to guide optimization, enhancing synthesizability.
- Additionally, the program discards any growing ligand whose physical and chemical properties are not druglike.
- As a demonstration, we use AutoGrow to generate predicted inhibitors of three important drug targets.
- AutoGrow is available free of charge and has been tested on Linux and Mac OS X.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jacob D. Durrant, Steffen Lindert, J. Andrew McCammon,