Výsledky vyhledávání - "Popov, Konstantin I"

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An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models

Autor: Brocidiacono, Michael, Popov, Konstantin I., Tropsha, Alexander

Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery. SBVS models are assessed by measuring the enrichment of known active molecules over decoys in retrospective screens. However, the standard formula for enrichm

Externí odkaz: http://arxiv.org/abs/2403.10478

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Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search

Autor: Kirchoff, Kathryn E., Wellnitz, James, Hochuli, Joshua E., Maxfield, Travis, Popov, Konstantin I., Gomez, Shawn, Tropsha, Alexander

Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task still leverage a brute-force approach. In practice this can be computati

Externí odkaz: http://arxiv.org/abs/2402.07970

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The N-ary in the Coal Mine: Avoiding Mixture Model Failure with Proper Validation

Autor: Maxfield, Travis, Hochuli, Joshua, Wellnitz, James, Melo-Filho, Cleber, Popov, Konstantin I., Muratov, Eugene, Tropsha, Alex

Modeling the properties of chemical mixtures is a difficult but important part of any modeling process intended to be applicable to the often messy and impure phenomena of everyday life, including food and environmental safety, healthcare, etc. Part

Externí odkaz: http://arxiv.org/abs/2308.06347

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PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking

Autor: Brocidiacono, Michael, Popov, Konstantin I., Koes, David Ryan, Tropsha, Alexander

Molecular docking aims to predict the 3D pose of a small molecule in a protein binding site. Traditional docking methods predict ligand poses by minimizing a physics-inspired scoring function. Recently, a diffusion model has been proposed that iterat

Externí odkaz: http://arxiv.org/abs/2307.12090

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