Search Results for author: Eugene I. Shakhnovich

Found 5 papers, 1 papers with code

Evaluating the roughness of structure-property relationships using pretrained molecular representations

no code implementations14 May 2023 David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan, Eugene I. Shakhnovich, Connor W. Coley

When the correlation between structure and property weakens, a dataset is described as "rough," but this characteristic is partly a function of the chosen representation.

molecular representation Property Prediction

Metabolic response to point mutations reveals principles of modulation of in vivo enzyme activity and phenotype

no code implementations17 Dec 2020 Sanchari Bhattacharyyaa, Shimon Bershtein, Bharat V. Adkara, Jaie Woodarda, Eugene I. Shakhnovich

We show that a highly cooperative (Hill coefficient 2. 5) in vivo activity of Thymidylate Kinase (Tmk), a downstream enzyme that phosphorylates dTMP to dTDP, is the cause of suboptimal dTTP levels.

A native chemical chaperone in the human eye lens

no code implementations17 Dec 2020 Eugene Serebryany, Sourav Chowdhury, Nicki E. Watson, Arthur McClelland, Eugene I. Shakhnovich

Cataract is one of the most prevalent protein aggregation disorders and still the biggest cause of vision loss worldwide.

Accelerating high-throughput virtual screening through molecular pool-based active learning

1 code implementation13 Dec 2020 David E. Graff, Eugene I. Shakhnovich, Connor W. Coley

Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands.

Active Learning Bayesian Optimization +2

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