We are happy to announce a in-person meeting sponsored by Schrodinger. We welcome Robert Abel: Executive Vice President, Chief Computational Scientist at Schrödinger.
We will be hosting the event at the Schrodinger located at One Main Street, Cambridge MA 02142. The meeting will be held in the conference room on 1st floor. We have a max capacity of 50 people. A zoom link will be posted here on the day of the meeting for those that cannot attend in person or do not arrive early enough to get into the door. Reception will be held on 11th floor in the Schrodinger office. Reception is only available for in-person attendees of Robert's talk.
Zoom invite link: https://schrodinger.zoom.us/j/98786243995?pwd=SWgyMGFPeUtucXcvY0Q0Y2hUaEVsUT09
Passcode: 364189
Title: Tight integration of free energy calculations, machine learning methods, and de novo design techniques to greatly increase the scale and value of predictive modeling
Abstract: A central challenge in small molecule drug discovery is the need to identify ligands exhibiting the potency, selectivity, and ADMET property balance necessary for safety and biological efficacy. Free energy calculations have distinguished themselves as a highly valuable tool to address this challenge, but are computationally prohibitive to apply to the vast numbers of molecules that might be considered by project teams, which has been estimated as likely > 10^50 distinct possibilities. We will discuss a variety of strategies we are pursuing to greatly expand the scale at which such predictive modeling can be applied, and will extensively highlight the crucial roles tight integration of machine learning methods, de novo design techniques, and enterprise informatics solutions can play in achieving positive outcomes. We will also highlight multiple outstanding challenges to achieving a fully satisfactory approach.
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