Author

Maria A. Castellanos

Memorial Sloan Kettering Cancer CenterORCID 0000-0002-9677-9615Unclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Bioinformatics· 1 Biophysics· 1

Signature Assays, Organisms & Methods

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Research Focus:drug response / drug discovery· 2 Assay:protein structure· 2 Approach:statistical model· 2 Research Focus:benchmarking· 1 Approach:deep learning· 1 Organism:human· 1 Approach:machine learning (classical)· 1 Organism:non-human primate· 1

Frequent Co-Authors

Alexander Matthew PayneiD· 2 shared D. FearoniD· 2 shared Hugo MacDermott-OpeskiniD· 2 shared Iván PulidoiD· 2 shared Jenke ScheeniD· 2 shared John D. ChoderaiD· 2 shared Benjamin KaminowiD· 1 shared Blake H. BalcombiD· 1 shared

Activity by Year

2025-2026 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 42 mutual co-author links

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2 shared papersBiophysics

Alexander Matthew PayneORCID

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Author profile →

2 papers

Recent·Most cited

How many crystal structures do you need to trust your docking results?

Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin, Iván Pulido, Jenke Scheen, Maria A. Castellanos, D. Fearon, John D. Chodera, Sukrit Singh

The paper evaluates how many crystal structures are needed for accurate pose prediction in drug discovery, finding that five structures per scaffold often suffice.

Journal of Medicinal Chemistry · Oct 7, 2026Peer-reviewedBiophysics

A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery

Maria A. Castellanos, Alexander Matthew Payne, Jenke Scheen, Hugo MacDermott-Opeskin, Iván Pulido, Blake H. Balcomb, Ed Griffen, D. Fearon, Haim Michael Barr, Noa Lahav, David L. Cousins, Jessica Stacey, Ralph P. Robinson, Bruce A. Lefker, John D. Chodera

This paper introduces a computational pipeline for identifying broad-spectrum antivirals by analyzing viral sequences, predicting ligand poses, and scoring protein-ligand complexes, validated on SARS-CoV-2 and MERS-CoV datasets.

bioRxiv · Jul 29, 2025 · PreprintBioinformatics