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–...