Category: Introduction
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Publications Using PyRx
The following are publications where PyRx has been mentioned. PyRx is also cited in patent applications. Thank you all for using PyRx! Reproducibility, validation, and failure modes across classical and AI-driven molecular docking Kittelson KS, Martins ACF, Santos RP, Celante G, da Silva Gomes R. J Comput Aided Mol Des. 2026 Jun 1;40(1):137. Metabolomic and…
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Introduction
PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process – from data preparation to job submission and analysis of the results.…