Search Results for author: David E. Graff

Found 6 papers, 4 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

Roughness of molecular property landscapes and its impact on modellability

2 code implementations19 Jul 2022 Matteo Aldeghi, David E. Graff, Nathan Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley

In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space.

regression

Self-focusing virtual screening with active design space pruning

2 code implementations3 May 2022 David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley

In this study, we propose an extension to the framework of model-guided optimization that mitigates inferences costs using a technique we refer to as design space pruning (DSP), which irreversibly removes poor-performing candidates from consideration.

pyscreener: A Python Wrapper for Computational Docking Software

1 code implementation17 Dec 2021 David E. Graff, Connor W. Coley

pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking.

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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