latest from László Kürti’s group
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Eli Lilly with ICIQ:
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with contributions from Colacot, Grubbs, etc…
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by the group of Prof P Melchiorre
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a useful database by Hoffmann et al. (Max Planck Institute for Polymer Research) containing trajectories from 15,120 MD simulations of small-molecule drugs permeating across a phospholipid membrane.
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Flood, Baran, Dawson et al.
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Every crystal structure counts: combining 24 agonist-bound hFXR crystal structures for drug discovery using ensemble machine learning
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very interesting article by Prof. Karplus’ lab: development, implementation, and performance of a hydration shell model in the spirit of PHS of Beglov and Roux and applied it to microsecond MD simulations of protein systems of various sizes
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Nostrum Biodiscovery
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2nd of 2 excellent reviews on protein degradation published in Jan. 2020, with emphasis on PROTAC:
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