The role of the computational chemist in a collaborative research project is to select those compounds from the company’s screening collection that will be assessed in the next round of testing. The goal is to find a hit that is worthy of serious effort by the project. Compound selections can be based on some combination of molecular diversity; structure-based virtual screening; sub-structure, similarity, or lead-hop searching based on active molecules against this target or a related one; physical chemistry hypotheses; and the known biological profile of the compounds. Although most of the compounds will be inactive, sometimes one will get the message to send more compounds like the last batch. Then the challenge is to translate “like” into a computational strategy.<br/>Our results from testing sets of compounds against tuberculosis have provided data that allow assessments of the relevance of our computational tools, tests of reasonable structure-activity hypotheses, hints as to the possible relationships between a chosen target and another target, as well as reminders of the sources and histories of compounds in the collection.

<b>Award Address </b>(ACS Award for Computers in Chemical & Pharmaceutical Research sponsored by ACS Division of Computers in Chemistry). CADD and chemoinformatics within an inter-institution collaboration for TB drug discovery

253rd National Meeting (2017)

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Award Address (ACS Award for Computers in Chemical & Pharmaceutical Research sponsored by ACS Division of Computers in Chemistry). CADD and chemoinformatics within an inter-institution collaboration for TB drug discovery