# Cheminformatics

*If you’ve sketched out a molecule on a computer, you’ve performed some element of cheminformatics already.* Cheminformatics seeks to accurately represent the complexity of chemistry to computers.

We heavily use cheminformatics tools and software for materials discovery and machine learning.

## Recent Publications:

## Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

Dakota Folmsbee, David Koes, Geoffrey Hutchison. “Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Tor...

## Conformer Generation for Structure-Based Drug Design: How Many and How Good?

Andrew T. McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey R. Hutchison, and David Ryan Koes. “Conformer Generation for Structure-Based Drug Desi...

## Integrating Python into an Undergraduate Mathematics for Chemists Course

Geoffrey R. Hutchison. “Integrating Python into an Undergraduate Mathematics for Chemists Course” Teaching Programming across the Chemistry Curriculum, Chap...

## Understanding Conformational Entropy in Small Molecules

Leung Sing Chan, Garrett Morris, Geoffrey R. Hutchison. “Understanding Conformational Entropy in Small Molecules” J. Chem. Theory Comput. 2021, 17, 4, 2099–...