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#RSCPoster Medoid-based satellite sampling methods in chemical space visualization

#RSCPoster Prediction of the n octanol/water distribution coefficient (log D ) at different pH values by a hybrid Machine Learning/Physical method.

Congrats Kenneth Lopez-Perez on his 1st paper with our group! Sampling and Mapping Chemical Space with Extended Similarity Indices mdpi.com/2457570 Molecules MDPI Thanks José L Medina-Franco and Edgar López-López for the collaboration, and Cheng Fang for the invitation! UF Chemistry

Incredibly happy for this award! Thanks OpenEye, Cadence Molecular Sciences and ACS COMP for recognizing our group's work. Pratiksha Gaikwad, Rugwed Lokhande, Lexin Chen, Kenneth Lopez-Perez, Tim, and David, this wouldn't have been possible without you making us an ASG ;) #compchem UF Chemistry

The fastest way to compare N molecules, iSIM, is finally out in Digital Discovery! pubs.rsc.org/en/Content/Art… Chemical diversity, sampling, or clustering? Kenneth Lopez-Perez's got you covered! github.com/mqcomplab/iSIM UF Chemistry

Kenneth Lopez-Perez with back-to-back papers: …iencejournals.onlinelibrary.wiley.com/doi/10.1002/ce…. The last eSIM contribution before moving completely to iSIM (pubs.rsc.org/en/Content/Art…) ;) UF Chemistry

#ACSFall2024