Over the last several years, free energy calculations have emerged as a preferred approach to optimize the potency of lead matter and to maintain the potency of lead matter while resolving various ADMET challenges.  Multiple case studies will be described where large-scale use of free energy calculations greatly accelerated drug discovery efforts.   Particular attention will be paid to the more practical aspects of utilizing such technologies in active discovery projects.<br/>

Advancing drug discovery with free energy calculations

255th National Meeting (2018)

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