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.

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Pro
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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:

Purchase and product fulfillment are through FastSpring, our trusted reseller with industry-standard encryption to protect the confidentiality of your personal information. All sales are final. Full refund if unable to install. FastSpring handles all Sales, Use, VAT, GST, HST, PST, QST, and other transaction-related tax obligations. Please use this page for support inquiries related to taxes.

PyRx – SMINA

Academic
$1,100 ~~$2,200~~

Pro
$2,200

Dockamon – PyRx

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 publications mention PyRx. PyRx is also cited in patent applications. Thank you all for using PyRx!

PCA-mapping and machine learning identify multiple chemotypes with antiplasmodial, β-haematin and haemozoin formation inhibition activity Teixeira N, Amod L, Veale CGL, Egan TJ, Wicht KJ. RSC Med Chem. 2026 Sep 29. doi: 10.1039/d6md00582a.
Integrated computational investigation of Glycosmis pentaphylla-derived compounds against major venom proteins of Daboia russelii Hussain SS, Kingsley DJ. Front Mol Biosci. 2026 Sep 25;13:1906533.
Physicochemical evaluation, GC-MS-based phytoconstituent analysis and network pharmacology study of Guduchi Arka: an ayurvedic hydro-distillate Sharma D, Dane G, Tandon S, Jagtap C, Kumar V, Mondal S, Thakur A, Charde V, Rawat H, Nahar R, Lale SK, Sharma BS, Khanduri S, Maheshwar T, Srikanth N, Acharya R. Bioresour Bioprocess. 2026 Oct 9;13(1):146.
Epigenetic repurposing of carbohydrate metabolic inhibitors for insulin resistance: targeting DNMT1 and HDAC3 for β-cell restoration Iqbal MJ, Salazar LA. Front Epigenet Epigenom. 2025 Oct 30;3:1691949.
Systems biology-driven drug repurposing in glioblastoma via antigen and pathway mapping Zaker E, Nouri N, Pashangeh P, Dizaji SR, Asghari R, Davoodi A, Rahimmanesh I. Res Pharm Sci. 2026 Sep 8;21(5):682-701.
Immunohistochemical and bioinformatic analysis of pannexin-1 expression in cutaneous basal and cutaneous squamous cell carcinomas Erdemci F, Acer Ö, Yülek Ö, Aşır F, Ayaz H, Adanır I, Taş F, Çelik E. Open Med (Wars). 2026 Sep 30;21(1):20261530.
Mechanistic Evaluation of LolA and β-Sliding Clamp Inhibition by Silybin and Diclofenac as Gentamicin Adjuvants Against Enteropathogenic Escherichia coli Rafi RH, Haque A, Tawfiq MJ, Barai C, Khan MRI, Faruqe MO, Shoily MSA, Al-Bari MAA. Int J Microbiol. 2026 Sep 28;2026:5624539.
Expanding the chemical space of Bcl-2 inhibitors: a multiscale computational exploration of the benzopyran (chromene) scaffold Sharma K, Yash ND, Dangi M, Kadamb M, Shrivastava A, Kumaran JS, Yadav S, Jain M, Singh AK, Muthukumaran J. J Mol Model. 2026 Sep 28;32(10):387.
Seasonal Phytochemical Variation and Bioactivity of Artemisia herba-alba: Comparative Evaluation of Essential Oils and Phenolic Extracts With Antioxidant, Tyrosinase Inhibitory and In Silico Studies Djekidel A, Bakchiche B, Guenane H, Kadi I, Gouzi H, Yildiz I, Çelik SM, Erenler R, Ghareeb MA, Garzoli S. Chem Biodivers. 2026 Sep;23(9):e71777.
Exatecan-Loaded HSA Nanoparticles for Sustained Release and Enhanced Cancer Treatment Krishnaprasad VH, Nayak V, Dey R. ACS Omega. 2026 Sep 12;11(37):55138-55152.
In Silico Structure-Reactivity Analysis of Lignin-Derived Phenolics: O-H Bond Dissociation Enthalpies, Spin Delocalization, and a Propagator/Terminator Framework for Antifungal-Relevant Activity Mallick S. ACS Omega. 2026 Sep 8;11(37):56396-56405.
Extraction, Phytochemical Profiling, and Computational Evaluation of Corymbia citriodora Essential Oil as a COX-2 Inhibitor: Steam vs. Microwave-Assisted Distillation, GC-MS/MS, Docking, DFT, and MD Simulations Koribeche S, Bertouche S, Sabba N, Sahraoui N, Djelti F, Alkholifi FK, Al-Dossari RM, Kahaleras MS, Hani M, Chetbani Y, Karmi Y, Daoudi-Hacini S. Pharmaceuticals (Basel). 2026 Sep 1;19(9):1382.
Botanical Substitution in Traditional ‘Rang Chuet’ Preparations: Distinguishing the Potential Xenobiotic Modulation of Thunbergia laurifolia Lindl. from the Hepatotoxic Risks of Crotalaria spectabilis Roth Leesiam K, Itharat A, Pipatrattanaseree W, Kanokkangsadal P, Vudhironarit T, Tiyao V, Makchuchit S, Kuropakornpong P, Davies NM. Int J Mol Sci. 2026 Sep 20;27(18):8389.
In vitro and in silico antiviral activity of Polyscias scutellaria leaf extract against drug-susceptible and drug-resistant herpes simplex virus and human papillomavirus-positive cervical cancer: implications for topical formulation development Tippayawong R, Kansandee W, Loymunkong C, Sirinantananon P, Mahawan S, Suwanmali K, Lookluck N, Pientong C, Ekalaksananan T, Chuerduangphui J. Virus Res. 2026 Sep 24;373:199808.
ALDH1A3 Inhibition by Prosopis farcta Phytochemicals: A Computational Exploration of a Potential Antidiabetic Mechanism Torabi N, Taheripak G, Najjar N, Nooraniyan Esfehani MA, Hoseini NS, Abedi-Firouzjaei G. Iran J Pharm Res. 2026 Aug 9;25(1):e169211.
Integration of network pharmacology, structure-based pharmacophore modeling, DFT, molecular docking, and molecular dynamics simulations to identify multi-target small molecule inhibitors against Alzheimer’s disease Onwu DO, Oria RS, Adekunle YA, Adams MD, Ani ON, Adele H, Tyohemba TS, Osioma E, Popoola BM, Bakare OS, Okon VE, Maxwell CC. Naunyn Schmiedebergs Arch Pharmacol. 2026 Sep 19. doi: 10.1007/s00210-026-05824-6.
Phytochemical Identification of Major Compounds From Leaves of Nicotiana glauca Graham (Solanaceae) Extracts Using LC-ESI-MS/MS and Molecular Docking Analysis WardaTrifa, Akkal S, Perruchon O, Schmitz I, Afonso C, Elomri A, Huseynova A, Kekeçoğlu M, Menacer R. J Mass Spectrom. 2026 Oct;61(10):e70111.
Schiff Base Derivatives of Benzothiazole and Benzamide as Promising Antimicrobial Agents: Integrated In Silico and In Vitro Evaluation Ogunnupebi TA, Oduselu GO, Elebiju OF, Opebiyi OT, October N, Ajani OO, Adebiyi E. ChemMedChem. 2026 Sep 28;21(18):e70499.
Integrative Network Analysis of Bioactive Compounds from Punica granatum L. Peel: Multi-Target Mechanisms in Wound Healing Shokri SS, Salimi Sabour E, Hosseini SM, Shateri HR. Iran J Pharm Res. 2026 Jul 18;25(1):e170416.
In silico Identification of Key Genes and Repurposable Drugs for Triple-Negative Breast Cancer Zarin N, Tanha TH, Nishad M, Parvin R, Ashad R, Islam MS, Haque S. Bioinform Biol Insights. 2026 Sep 7;20:11779322261488174.
TRI-611, a selective, brain-penetrant molecular glue degrader of ALK Conery AR, La DS, Alekseyenko AA, Marcoux D, Bart AG, Harlow ML, Arsenault PR, Cantone NR, Casaubon RL, Constan A, Kamadurai HB, Medikonda AP, Nunes DE, Szeto H, Wigle TJ, Yu M, Zagulyaeva A, Zarate CM, Highfield L, Kondo N, Hata AN, Ngo K, Lee J, Gokhale PC, Germa C, Seyb KI, Trojer P, Palombella VJ. Nature. 2026 Oct;658(8134):241-249.
Genomic and structural analysis of dacB variants associated with cephalosporin resistance in Pseudomonas aeruginosa Mathpal S, Karthik M, Joshi T, Ramesh V, Walia K, Gunasekaran K, Veeraraghavan B, Ramaiah S, Anbarasu A. Sci Rep. 2026 Aug 4;16(1):27536.
Machine Learning-Driven Bioprospecting of Cholinergic Medicinal Plants for Putative Leads Against Butyrylcholinesterase Towards Alzheimer’s Care Gyebi GA, Onesi OO, Sabiu S. Biochem Res Int. 2026 Aug 31;2026:4503245.
Computational identification and evaluation of Adenium obesum phytochemicals as potential EGFR inhibitors for targeted therapy against non-small-cell lung cancer Rahman MN, Hossin AY, Talukder SMI, Siddika MS, Harun-Ur-Rashid M, Parveen S, Islam MR, Hossain MY, Ahmed M, Dyuti BC, Tabassum Z, Kumer A. PLoS One. 2026 Aug 31;21(8):e0357096.
Protective Effects of Mango Ginger (Curcuma amada Roxb.) Ethanol Extract against Carbon Tetrachloride-Induced Toxicity: In Vivo and In Silico Evidence Saha S, Hisham AA, Islam MM, Hossain MS, Islam MM. Curr Dev Nutr. 2026 Jul 31;10(9):109506.
Secondary Metabolite Profiling, Antiproliferative Evaluation, and Terpenoid Prioritization of Indonesian Cardamom (Amomum compactum) Accessions Nurcholis W, Ishlah TS, Amanda CN, Batubara I, Rafi M, Heryanto R, Dewi M, Rustamaji HC, Tedjo A, Priosoeryanto BP, Kusuma WA. Plants (Basel). 2026 Aug 21;15(16):2538.
Telmisartan Repurposing Targets Novel Biomarkers for Precision Colorectal Cancer Therapy Hunachagi S, Alqudihi HH, AbdulAzeez S, Borgio JF, Almohazey D. Pharmaceutics. 2026 Aug 20;18(8):1029.
Synthesis and Anti-Diabetic Evaluation of 2-Phenyl-3H-quinazolin-4-one Derivatives Pathirana KPDH, Chathurangani DAU, Vlad J, Dissanayake DMWS, Alwis YV, Jayah GM, Pathirana KPSS, Udukala DN, Egodawaththa NM, Farrah JP, Nesnas N, Gunaratna MJ. Pharmaceutics. 2026 Aug 16;18(8):1013.
Semisynthetic Derivatives of Polygodial as α-Glucosidase and α-Amylase Inhibitors: In Vitro Evaluation, Molecular Docking and Molecular Dynamics Simulation Burgos V, Villegas C, Sanzana C, Oporto B, Schmidt B, Nchiozem-Ngnitedem VA, Iqbal MJ, Paz C. Pharmaceutics. 2026 Aug 5;18(8):960.
Artificial Intelligence- and Machine Learning-Assisted Structure-Based Virtual Screening of Compounds That Target 15PGDH Ahmad SS, Choi I. Pharmaceutics. 2026 Aug 3;18(8):957.
Multiclass Machine Learning-Based Discovery of Novel Scaffold Inhibitors Targeting ALK Haque MA, Jamal QMS, Ahmad K, Binsuwaidan R, Alshammari N, Saeed M, Kim JJ, Danishuddin. Pharmaceuticals (Basel). 2026 Aug 1;19(8):1209.
Integrated Computational Modeling Reveals a Structurally Plausible Transient Paclitaxel-NK2R Interaction Duda-Seiman C, Tartau LM, Hoinoiu B, Pit D, Dumitrascu V, Tanase AD, Rusu E, Luca A, Popa EG, Hoinoiu T. Bioengineering (Basel). 2026 Aug 21;13(8):953.
Celtis africana (N. L. Burm.) Modulates Glucose Homeostasis and Mitigates Cardiac Tissue Oxidative Injury: Insights From an Ex Vivo Study Beseni BK, Olofinsan KA, Salau VF, Erukainure OL, Islam MS. Chem Biodivers. 2026 Aug;23(8):e71637.
An Integrated Computational Method for Investigation of Structural and Functional Impacts of Host-Pathogen Interaction Sahu S, Rashmi M, Sharma S, Sachdeva N, Murmu S, Das R, Shiv A, Kumar S. Methods Mol Biol. 2026;3017:27-38.
Integrative Phytochemical, Antioxidant, and NLRP3-Linked and Anti-Inflammatory Evaluation of Salvia balansae (Aurès Chemotype): Insights Into Its Safety and Therapeutic Potential Bendrihem KA, Hachemi M, Mihoubi MA, Amine FM, Sharifi-Rad M, Houhou D, Guemmaz R, Kherraz K, Zeraib A, Abdelmalek A, Mouane A, Ayeb NE, Bensuici C, Chikha M, Nagaz K, Atoki AV, Messaoudi M. ChemistryOpen. 2026 Sep;15(9):e70280.
Regulation of PCSK9 During Oxidized LDL-Induced Foam Cell Formation in RAW264.7 Cells Howlader MSI, Das M, Hansda S, Siraj MA, Das H. Biology (Basel). 2026 Aug 5;15(15):1307.
Conformational signatures of native ligand and pharmacochaperone binding in rhodopsin Pashandi Z, Ortega JT, Miyagi M, Golczak M, Jastrzebska B. Structure. 2026 Oct 1;34(10):1390-1404.e4.
Synthesis and molecular docking of novel pyrazole, pyrimidine, and pyridine derivatives as potent antimicrobial, antibiofilm, and anticancer agents Hassan AMA, Essam ES, Hamed S, Helal MH, El-Ziaty AK, Ali RS. Sci Rep. 2026 Aug 8;16(1):24543.
Machine learning-guided QSAR screening of fluconazole analogs and FDA-approved drugs against Candida albicans, with docking, molecular dynamics, and ADMET analysis Daudo HA, Marinho ES, de Oliveira VM, Marinho MM, Ribeiro RV. Mol Divers. 2026 Dec;30(6):10487-10502.
Phytochemical Characterization, In Vitro Antifungal and Antidiabetic Activities of Stem and Flower From Ethanol Extract of Hyptis capitata Tien DN, Thanh PP, Huynh CDM, Quoc CP, Thien HV, Thoai NTP, Le TT, Tran-Van H. Chem Biodivers. 2026 Aug;23(8):e71546.
Cu(ii) complex of a furoic acid-derived amide-imine conjugate for fluorescence detection of Th4+ with anticancer and molecular docking studies Changdar S, Mitra P, Chatterjee S, Suryakanta U, Mandal D, Das D. RSC Adv. 2026 Aug 3;16(39):44490-44499.
Unveiling the inhibitory effects of tannic acid and doxorubicin combination on pyruvate kinase M2 in breast cancer cells Wang Y, El-Far A, Warda AA, Mohamed SA, Maghsoudloo M, Hashim PK, Elewa YHA, Elmetwalli A, Al Jaouni SK, Zhao W. Front Pharmacol. 2026 Jul 16;17:1818890.
Bioprocessing of monomethyl ether from Alternaria alternata, a multi-target antiproliferative compound as emphasized by in silico analysis Alsaid SR, Gwad MMA, Abdel-Fattah G, Marawan MA, Osman Y, Khashana SA, El-Sayed ASA. Sci Rep. 2026 Jul 9;16(1):21436.
Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors Rampogu S, Balasubramaniyam T, Kubiak JZ, Lee KW. Pharmaceuticals (Basel). 2026 Jun 30;19(7):1019.
Molecular insights into the anti-COVID-19 activity of reduced (quinol) and oxidized (quinone) forms of coenzyme Q10 Hegde M, Kumar V, Gupta D, Ishida Y, Terao K, Kaul SC, Vrati S, Sundar D, Wadhwa R, Kunnumakkara AB. Naunyn Schmiedebergs Arch Pharmacol. 2026 Jul 2. doi: 10.1007/s00210-026-05621-1.
Neutrophil extracellular traps formation driven by novel ELANE mutations in cyclic neutropenia patients Rutkowska-Zapała M, Gałuszka-Bulaga A, Plewka J, Lenart M, Kluczewska A, Surman M, Bukowska-Strakova K, Rygielska M, Siemińska I, Baran K, Cichy J, Skrzeczyńska-Moncznik J, Baran J, Siedlar M, Szaflarska A. Genes Immun. 2026 Jun 23. doi: 10.1038/s41435-026-00403-4.
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.