Resources

Research Resources

Binding Database. Over a million measured protein-small molecule binding data.

Drug Design Data Resource. Blinded prediction challenges for computer-aided drug design methods.

UCSD Center for Drug Discovery Innovation. A hub for drug discovery research at UC San Diego, including links to screening, DMPK, compound, and other facilities.

UC Drug Discovery Consortium. Drug discovery resource spanning UC San Diego, UC Irvine, UC Los Angeles, UC San Francisco, and UC Davis.

Seminar Listings for the La Jolla Mesa. A compendium of forthcoming seminars, thanks to the Salk Institute.

Introductory Materials

Continuum Electrostatics in Molecular Modeling

Introduction to Protein-Ligand Binding

Writing a Scientific Paper

Writing a Grant Proposal

Preparing and Delivering a Seminar

Software and Data

Compounds from Virtual Screening of Molecular Databases Using a Support Vector Machine, Jorissen & Gilson, JCIM 45:549, 2005.

Software on Github

Hybrid multi-site pH titration code from Multiple-site titration and molecular modelling: Two Rapid Methods for Computing Energies and Forces for Ionizable Groups in Proteins", Proteins:Struct. Func. Gen.,15:266 - 282, 1993.