PyRx is an award-winning 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 assists users at every step of the process – from data preparation to job submission and analysis of results. While there is no magic button in the drug discovery process, PyRx includes docking wizards with an easy-to-use interface, making it a valuable tool for Computer-Aided Drug Design. It also includes spreadsheet-like functionality and a powerful visualization engine essential for structure-based drug design.
Need help getting started? Check out PyRx tutorials for step-by-step guides and videos created by our community.
The free version is an old version that is no longer supported. Academic and Pro are the latest supported versions with many new features added, including 64-bit support for Windows and Linux. A complete list of new features and bug fixes is available in PyRx Release Announcements on our Blog. There is no feature difference between Academic and Pro. Academic is discounted for academics and nonprofits who can use coupon code ACADEMIC to get 50% off. The license is perpetual and there are no subscription fees. This software can be installed on multiple devices in the same lab. Please do not distribute PyRx to more than 10 people in the same lab for commercial purposes. There is no limit on the number of computers Academic users can install PyRx in the same lab. Please do not share PyRx outside of your lab.
PyRx is an official winner of the following awards by SourceForge:
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- Academic
- $1,100
$2,200
- Pro
- $2,200
- Academic
- $1,394.58
$2,789.16
- Pro
- $2,789.16
Our free version has 
. A screenshot below shows the geographic distribution of these downloads.
PyRx has been actively used in many publications to find potential drug candidates after its first release back in 2010 and especially since the earlier days of the COVID-19 pandemic. There are also many other applications of PyRx that interested readers can see in the list of publications below.
PyRx is an official winner of the following awards by SourceForge:
Acknowledgment
PyRx is using a large body of established open source software including:
- AutoDock 4 and AutoDock Vina are used as a docking software.
- AutoDockTools, used to generate input files.
- Python as a programming/scripting language.
- wxPython for cross-platform GUI.
- The Visualization ToolKit (VTK) by Kitware, Inc.
- Enthought Tool Suite, including Traits, for application building blocks.
- Open Babel for importing SDF files, removing salts, and energy minimization.
- DeepChem for automatic binding site detection.
- matplotlib for 2D plotting.
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 Docking Insights into Trichoderma viride-Mediated Suppression of Ralstonia solanacearum Das D, Das S, Mallick S, Mishra R. Curr Microbiol. 2026 May 18;83(7):367.
- First Time Isolation Report of Bioactive Flavonoids From Water Hyacinth (Eichhornia crassipes) Flower Associated With Pharmacological Investigation Hasnat H, Islam MM, Shompa SA, Riti SJ, Alam S, Saha T, Rashid MA. Biomed Res Int. 2026;2026(1):e1209329.
- Molecular docking of polyphenols and screening of antioxidant and anticancer activity of Artemisia monosperma leaf extracts in human cancer cells Abdel-Wahhab MA, El-Shahid ZA, Hamza ZK, El-Sawy ER, El-Nekeety AA, Abdel-Aziem SH, Mohammed HE. Sci Rep. 2026 May 2;16(1):14043.
- Ameliorative Effects of Nypa fruticans Leaf Extract on Anxiety and Depression: Evidence From In Vivo and In Silico Studies Islam F, Ahmed S, Ferdous J, Kamal M, Aktar A, Rodru FI, Islam MN, Hasan AR. Biomed Res Int. 2026;2026(1):e1243521.
- Caffeic Acid Phenethyl Ester Enhanced the Klotho/SIRT1/Nrf2/HO-1 Axis to Protect Against Methylmercury-Induced ALS-Like Neurodegeneration Rana R, Mehan S, Mukherjee R, Khan MDN, Das Gupta G, Narula AS. Mol Neurobiol. 2026 Apr 27;63(1):590.
- Amelioration of Fe-Induced Na+/K+-ATPase Inhibition: A Twist of Fate for Two Endogenous Thiols Ologunagba TI, Kade IJ. Biol Trace Elem Res. 2026 Apr 21. doi: 10.1007/s12011-026-05113-6.
- In silico aptamer design: from sequence selection to structural optimization and computational modelling strategies Sinharay A, Raut M, Kale A. Comput Aided Mol Des. 2026 Apr 9;40(1):95.
- Network pharmacology-based therapeutic intervention of Mentha arvensis targeting cancer and doxorubicin-induced cardiotoxicity Kaur S, Navik U, Bhatti GK, Bhatti JS. Invest New Drugs. 2026 Mar 10. doi: 10.1007/s10637-026-01595-2.
- Metadynamics reveals luteolin-mediated conformational stabilization against avapritinib-resistant PDGFRα D842V/G680R GIST El Khattabi K, Akachar J, Lemriss S, El Jaoudi R, Zouaidia F. Sci Rep. 2026 Feb 16;16(1):6534.
- Antibacterial activity of bioactive anthraquinones isolated from Cassia tora L. against pathogenic intestinal microorganisms Balusamy SR, Lee S, Anandapadmanaban G, Samad A, Shikder MR, Veeramani C, Alsaif MA, Al-Numair KS, Singh P, Perumalsamy H. Naunyn Schmiedebergs Arch Pharmacol. 2026 Feb 13. doi: 10.1007/s00210-026-05084-4.
- Molecular Dynamics Insights into Cassia tora-Derived Phytochemicals as Dual Insecticidal and Antifungal Agents Against Tomato Tuta absoluta and Alternaria solani Mustapha T, Kwarau NL, Patil RB, Tang H, Abdullahi MI, Wu SY, Hou Y. Int J Mol Sci. 2026 Jan 30;27(3):1410.
- Anti-quorum, anti biofilm activity of FDA approved drugs against P. aeruginosa: in silico and in vitro studies Kumar V, Srivastava A, Agarwal V. Biotechnol Lett. 2026 Feb 10;48(2):35.
- Repurposing of natural products for spinocerebellar ataxia type 3 using integrated network pharmacology and in silico approaches Roney M, Mohd Hisam NS, Uddin MN, Istiaque Hamim SM, Lim LW, Wong KH. Sci Rep. 2026 Feb 5;16(1):7332.
- The protective effect of ambroxol against cyclophosphamide-induced acute kidney injury involves Nrf2/HO-1 signaling upregulation and suppression of oxidative and inflammatory damage Alruhaimi RS, Hassanein EHM, Alnasser SM, Althagafy HS, Sabry M, Ahmed AA, Mahmoud AM. Naunyn Schmiedebergs Arch Pharmacol. 2026 Feb 6. doi: 10.1007/s00210-025-04919-w.
- α-Glucosidase Inhibitory Potential of Citrus reticulata Peel-Derived Flavonoids-A Prelude for the Management of Type 2 Diabetes Baloyi IT, Rabbad AH, Gama NH, Malgas S. Food Sci Nutr. 2026 Feb 1;14(2):e71499.
- In-silico characterization of deleterious non-synonymous SNPs in the human S1PR1 gene reveals structural instability and altered ligand affinity Biswas S, Sardar D, Hossain MA, Hasnat S, Ramjan AH, Nazifa UK, Zohora FT, Esha IJ, Mondal C, Barik A, Hoque MN. PLoS One. 2026 Feb 2;21(2):e0339370.
- Structural elucidation, biological significance and computational approach of Copper(ii), Nickel(ii) and Cobalt(ii) with bidentate schiff base of N-(Napthalene-1-ylmethylene)isonicotinohydrazide Islam MA, Tasnim F, Biswas MT, Hossain MS, Hosen ME, Islam MR, Asraf MA, Hossen MF, Al-Dies AM, Kudrat-E-Zahan M, Tóth Z, Zaki MEA. Sci Rep. 2026 Jan 29;16(1):3893.
- Vanillin-tethered quinazolin-2,4-dione analogues through five- and/or six-membered nitrogen-containing heterocycles as antibacterial agents: synthesis, biological evaluation and molecular docking study Abdelmonsef AH, Elnaby SM, Mosallam AM, Rashdan HRM, Alsoghier HM, Raslan MA. RSC Adv. 2026 Jan 27;16(7):5726-5742.
- In Silico Identification of Potential Biomarker-Binding Proteins for Noninvasive Diagnosis of Buruli Ulcer Disease Akanko EA, Agoni C, Hanson G, Mensah-Brown HE, Kan-Dapaah K, Hayford CF, Adams CF, Mosi L, Kwofie SK. Bioinform Biol Insights. 2026 Jan 22;20:11779322251414585.
- Synthesis, characterization, and in silico and in vivo profiling of selective cyclo-oxygenase-2 inhibitors of indazole-indolinone derivatives with anti-inflammatory and analgesic potency Alkubaysi SI, Mantargi MJS, Almalki FA, Alqahtani AM, Baryyan AO, Tayeb SM, Muathen HA. Front Pharmacol. 2026 Jan 30;16:1723200.
- Computational-experimental integration identifies potent carbohydrate-hydrolyzing enzyme inhibitors from Nardostachys jatamansi: molecular docking, dynamics and pharmacokinetic predictions Iqbal MJ, Malik I, Bernal G, Salas-Burgos AM, Salazar LA. Front Pharmacol. 2026 Jan 12;16:1713452.
- Network pharmacology-based identification of potential drug targets and bioactive compounds in Lycii Fructus (Gouqizi) for the therapeutics of Parkinson’s disease Al Hashmi S, Tahir RA, Sehgal SA. Front Pharmacol. 2026 Jan 12;16:1714071.
See also Older Publications Using PyRx.