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| A bit about my background and experience... Drug discovery and project team support in oncology, inflammation, neurology, and metabolic disease therapeutic areas in collaboration with medicinal chemists, structural biologists, and others. Computational chemistry techniques such as docking, pharmacophore modeling, data mining (QSAR), virtual combinatorial library enumeration, virtual screening, HTS analysis and hit triage, homology modeling, clustering and diversity analysis, shape and similarity searching. Molecular modeling environments and programs (Pipeline Pilot (Scitegic), MOE (CCG), Glide (Schrodinger), ROCS and OMEGA (OpenEye), others). Compound property model building and prediction. Generation of ADME and physicochemical (e.g. solubility, absorption, serum binding, drug-likeness, GPCR agonism, kinase, hERG) models for use by project teams to help solve PK and ADME property liabilities associated with lead compounds. Development of computational tools and methods for molecular modeling, and software for enterprise-wide cheminformatics systems to assist the medicinal chemist collect, analyze, and visualize data, and predict properties of virtual compounds. - Compound acquisition. Development of filtering tools, and the acquisition of compounds for corporate HTS collections. Chemists are much more likely to accept an HTS lead series for hit-to-lead follow-up when the hit comes from a well curated set of compounds, using medicinally sensible structural filters, physicochemical criteria, diversity metrics, and novel "drug-like" categorical models developed in collaboration with medicinal chemists.
Implementation and maintenance of corporate and vendor screening and inventory databases, using Accord or Isis database technologies. Organic synthesis (traditional, combichem, peptides). My formal training was in synthetic chemistry, so I speak the language. Selection, installation, and maintenance of resources (software and hardware) for molecular modeling, including expert tools and those appropriate for general use. Chemistry desktop support.
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