45 citations · 91 across the 4 of their papers we have counts for
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cond-mat.soft2019★ 24 cited
Controlled exploration of chemical space by machine learning of coarse-grained representations
Christian Hoffmann, Roberto Menichetti, Kiran H. Kanekal +1
The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform data…
cond-mat.soft2017★ 45 cited
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force
Roberto Menichetti, Kiran H. Kanekal, Kurt Kremer +1
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficient…