Favorite Sites

My Other Professional/Volunteer Sites

In the Press

Software I’ve Written

  • AutoClickChem: Click chemistry in silico
  • AutoGrow: A genetic algorithm for chemically tractable, semi-automated protein inhibitor design
  • BINANA: A novel algorithm for ligand-binding characterization
  • CrystalDock: A novel approach to fragment-based drug design that draws on a large-scale database of crystallographically determined binding fragments
  • HBonanza: A computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis
  • LigMerge: A fast algorithm to generate models of novel potential ligands from sets of known binders
  • LipidWrapper: An Algorithm for generating large-scale membrane models of arbitrary geometry
  • NNScore: A neural-network scoring function for predicting small-molecule binding
  • POVME: An algorithm for measuring binding-pocket volumes
  • QuadMap: An algorithm for analyzing linkages affected by heterozygous translocations
  • WebChem Viewer: A tool for the easy dissemination of molecular-structure and chemical-property data
  • WISP: A program for rapidly identifying optimal and suboptimal allosteric pathways

Affiliated Organizations (Past and Present)

Family Member Sites

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