| 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 helps users in every step of this process – from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with an easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for structure-based drug design. |
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 0.9.x 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.
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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.
- matplotlib for 2D plotting.
- Academic
- $1,394.58
$2,789.16
- Pro
- $2,789.16
Publications Using PyRx
The following are publications where PyRx has been mentioned. Please let us know if we missed any citations. Thank you all for using PyRx!
- From desert flora to cancer therapy: systematic exploration of multi-pathway mechanisms using network pharmacology and molecular modeling approaches Alblihy A. Front Pharmacol. 2024 Apr 11;15:1345415.
- Design, synthesis, and cytotoxicity of ibuprofen-appended benzoxazole analogues against human breast adenocarcinoma Thumma V, Mallikanti V, Matta R, Dharavath R, Jalapathi P. RSC Med Chem. 2024 Jan 2;15(4):1283-1294.
- Design, synthesis, and bioevaluation of novel unsaturated cyanoacetamide derivatives: In vitro and in silico exploration Uddin KM, Meem MH, Akter M, Rahman S, Al-Gawati MA, Alarifi N, Albrithen H, Alodhayb A, Poirier RA, Bhuiyan MMH. MethodsX. 2024 Apr 9;12:102691.
- Bioactive compounds from Morchella esculenta as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach Dairo G, Ward MN, Soendergaard M, Determan JJ. In Silico Pharmacol. 2024 Apr 20;12(1):32.
- A novel class of inhibitors that disrupts the stability of integrin heterodimers identified by CRISPR-tiling-instructed genetic screens Mattson NM, Chan AKN, Miyashita K, Mukhaleva E, Chang WH, Yang L, Ma N, Wang Y, Pokharel SP, Li M, Liu Q, Xu X, Chen R, Singh P, Zhang L, Elsayed Z, Chen B, Keen D, Pirrotte P, Rosen ST, Chen J, LaBarge MA, Shively JE, Vaidehi N, Rockne RC, Feng M, Chen CW. Nat Struct Mol Biol. 2024 Feb 5. doi: 10.1038/s41594-024-01211-y.
- Synthesis, crystal structure and computational analysis of 2,7-bis-(4-chloro-phen-yl)-3,3-dimethyl-1,4-diazepan-5-one Akila S, Vidhyasagar T, Winfred Jebaraj JP, Thiruvalluvar AA, Rajeswari K. Acta Crystallogr E Crystallogr Commun. 2023 Nov 30;79(Pt 12):1212-1217.
- Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques Quayum ST, Esha NJI, Siraji S, Abbad SSA, Alsunaidi ZHA, Almatarneh MH, Rahman S, Alodhayb AN, Alibrahim KA, Kawsar SMA, Uddin KM. MethodsX. 2023 Dec 29;12:102537.
- Targeting myostatin using quercetin as a media supplement to improve myogenesis for cultured meat production: An in silico and in vitro study Ahmad SS, Lim JH, Ahmad K, Chun HJ, Hur SJ, Lee EJ, Choi I. Curr Res Food Sci. 2024 Jan 12;8:100678.
- Polyoxometalates Mediated Amyloid Fibrillation Dynamics and Restoration of Enzyme Activity of Hen Egg White Lysozyme Treated under Cold Atmospheric Pressure Plasma Kalita K, Phukan SJ, Garai S, Sankaranarayanan K. ACS Omega. 2024 Jan 8;9(3):3423-3429.
- Occurrence and characterization of β-lactamase-producing bacteria in biomedical wastewater and in silico enhancement of antibiotic efficacy Mannan SJ, Akash S, Jahin SA, Saqif AT, Begum K, Yasmin M, Ahsan CR, Sitotaw B, Dawoud TM, Nafidi HA, Bourhia M. Front Microbiol. 2024 Jan 8;14:1292597.
- Integrating network pharmacology and experimental verification to decipher the multitarget pharmacological mechanism of Cinnamomum zeylanicum essential oil in treating inflammation Mohanty D, Padhee S, Sahoo C, Jena S, Sahoo A, Chandra Panda P, Nayak S, Ray A. Heliyon. 2024 Jan 10;10(2):e24120.
- Ketoprofen attenuates Las/Rhl quorum-sensing (QS) systems of Pseudomonas aeruginosa: molecular and docking studies Mirpour M, Zahmatkesh H. Mol Biol Rep. 2024 Jan 18;51(1):133.
- The natural breakthrough: phytochemicals as potent therapeutic agents against spinocerebellar ataxia type 3 Naveed M, Ali N, Aziz T, Hanif N, Fatima M, Ali I, Alharbi M, Alasmari AF, Albekairi TH. Sci Rep. 2024 Jan 17;14(1):1529.
- Icariin prevents methylmercury-induced experimental neurotoxicity: Evidence from cerebrospinal fluid, blood plasma, brain samples, and in-silico investigations Sharma S, Mehan S, Khan Z, Gupta GD, Narula AS. Heliyon. 2024 Jan 6;10(1):e24050.
- Identification of Leading Compounds from Euphorbia neriifolia (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies Islam MN, Pramanik MEA, Hossain MA, Rahman MH, Hossen MS, Islam MA, Miah MMZ, Ahmed I, Hossain AM, Haque MJ, Islam AM, Ali MN, Jahan RA, Haque ME, Rahman MM, Hasan MS, Rahman MM, Kabir MM, Basak PM, Sarkar MAM, Islam MS, Rahman MR, Prodhan AA, Mosaddik A, Haque H, Fahmin F, Das HS, Islam MM, Emtia C, Gofur MR, Liang A, Akbar SMF. Euroasian J Hepatogastroenterol. 2023 Jul-Dec;13(2):89-107.
- In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2 Hashem HE, Ahmad S, Kumer A, Bakri YE. Sci Rep. 2024 Jan 11;14(1):1152.
- Vaccinia-related kinase 2 variants differentially affect breast cancer growth by regulating kinase activity Gwak SH, Lee J, Oh E, Lee D, Han W, Kim J, Kim KT. Oncol Res. 2023 Dec 28;32(2):421-432.
- Identification of apigenin-4′-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies Harini M, Kavitha K, Prabakaran V, Krithika A, Dinesh S, Rajalakshmi A, Suresh G, Puvanakrishnan R, Ramesh B. J Mol Model. 2024 Jan 3;30(1):22.
See also Older Publications Using PyRx.