Performance of machine-learning scoring functions in structure-based virtual screening.
Wójcikowski, Maciej, Ballester, Pedro J., Siedlecki, Pawel·2017·Scientific Reports
Cited by (365)
Items 201–300 of 365
- HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitorsViet‐Khoa Tran‐Nguyen, Ulrick Fineddie Randriharimanamizara, Olivier Taboureau · 2025 · Journal of Cheminformatics
- A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitorsMuhammad Osama Shafiq, Zaid Anis Sherwani, Mamona Mushtaq, Mohammad Nur‐e‐Alam, Aftab Ahmad, Zaheer Ul‐Haq · 2024 · Molecular Diversity
- Molecular insights into a mechanism of resveratrol action using hybrid computational docking/CoMFA and machine learning approachAkshara Pande, Mahesh Manchanda, Hans Raj Bhat, Partha Sarathi Bairy, Navin Kumar, Prashant Gahtori · 2021 · Journal of Biomolecular Structure and Dynamics
- An integrated in silico and in vivo approach to determine the effects of three commonly used surfactants sodium dodecyl sulphate, cetylpyridinium chloride and sodium laureth sulphate on growth rate and hematology in Cyprinus carpio LRitwick Bhattacharya, Ismail Daoud, Arnab Chatterjee, Soumendranath Chatterjee, Nimai Chandra Saha · 2021 · Toxicology Mechanisms and Methods
- Iterative Knowledge-Based Scoring Function for Protein–Ligand Interactions by Considering Binding Affinity InformationXuejun Zhao, Hao Li, Keqiong Zhang, Sheng‐You Huang · 2023 · The Journal of Physical Chemistry B
- The Synergy of Molecular Docking and Bioinformatics: An in Depth Review in Drug DiscoveryEkomobong Archimedes Okpo, A. A. Agboke, C. E. Udobi, G. E. John, I. E. Andy · 2024 · Biotechnology Journal International
- Improved Prediction of Ligand–Protein Binding Affinities by Meta-modelingHo‐Joon Lee, Prashant S. Emani, Mark Gerstein · 2024 · Journal of Chemical Information and Modeling
- DyScore: A Boosting Scoring Method with Dynamic Properties for Identifying True Binders and Nonbinders in Structure-Based Drug DiscoveryYanjun Li, Daohong Zhou, Guangrong Zheng, Xiaolin Li, Dapeng Oliver Wu, Yaxia Yuan · 2022 · Journal of Chemical Information and Modeling
- tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand DockingDarren Jason Hsu, Russell B. Davidson, Ada Sedova, Jens Gläser · 2023 · Journal of Chemical Information and Modeling
- Development of a New Benchmark for Assessing the Scoring Functions Applicable to Protein–Protein InteractionsLi Han, Qifan Yang, Zhihai Liu, Yan Li, Renxiao Wang · 2018 · Future Medicinal Chemistry
- Can docking scoring functions guarantee success in virtual screening?Yendrek Velásquez-López, Eduardo Tejera, Yunierkis Pérez‐Castillo · 2022 · Annual reports in medicinal chemistry
- UNREVEALING THE COMPLEX INTERPLAY: MOLECULAR DOCKING: A COMPREHENSIVE REVIEW ON CURRENT SCENARIO, UPCOMING DIFFICULTIES, FORTHCOMING INITIATIVES, AND VIEWPOINTSShashank Tiwari, Kartikay Prakash · 2024 · International Journal of Chemistry Research
- Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy CalculationsNupur Bansal, Ye Wang, Simone Sciabola · 2024 · Molecules
- ClassyPose: A Machine‐Learning Classification Model for Ligand Pose Selection Applied to Virtual Screening in Drug DiscoveryViet‐Khoa Tran‐Nguyen, Anne‐Claude Camproux, Olivier Taboureau · 2024 · Advanced Intelligent Systems
- Molecular Dynamics as a Tool for Virtual Ligand ScreeningGrégory Menchon, Laurent Maveyraud, Georges Czaplicki · 2023 · Methods in molecular biology
- Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for bindingHadfield, Thomas E., Scantlebury, Jack, Deane, Charlotte M. · 2023 · Journal of Cheminformatics
- Retrieval Augmented Docking Using Hierarchical Navigable Small WorldsBrendan W. Hall, Michael J. Keiser · 2024 · Journal of Chemical Information and Modeling
- In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing ApproachCarolina L. Bellera, María Laura Sbaraglini, Lucas N. Alberca, Juan I. Alice, Alan Talevi · 2019 · Elsevier eBooks
- Computer aided drug discovery review for infectious diseases with case study of anti-Chagas projectNobuaki Yasuo, Takashi Ishida, Masakazu Sekijima · 2021 · Parasitology International
- Novel Phthalic-Based Anticancer Tyrosine Kinase Inhibitors: Design, Synthesis and Biological ActivityЕlena N. Kalinichenko, Aliaksandr Faryna, Tatyana Bozhok, Anna Golyakovich, Olesya V. Panibrat · 2023 · Current Issues in Molecular Biology
- Repurposing Navitoclax to block SARS‐CoV‐2 fusion and entry by targeting heptapeptide repeat sequence 1 in S2 proteinFanke Jiao, Alexander M. Andrianov, Lijue Wang, Konstantin V. Furs, Anna V. Gonchar, Qian Wang, Wei Xu, Lu Lu, Shuai Xia, Alexander V. Tuzikov et al. · 2023 · Journal of Medical Virology
- Computational Screening of Potential Inhibitors of Desulfobacter postgatei for Pyrite Scale Prevention in Oil and Gas WellsAbdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Mohammed Ali Saleh Saad, Musa E.M. Ahmed, Hassan Nimir · 2021 · ACS Omega
- Docking-Informed Machine Learning for Kinome-wide Affinity PredictionSchifferstein, Jordy, Bernatavicius, Andrius, Janssen, Antonius P.A. · 2024 · Journal of Chemical Information and Modeling
- Molecular Docking - Recent AdvancesErman Salih Istıflı · 2022 · Biomedical engineering
- Structural Analysis, Multi-Conformation Virtual Screening and Molecular Simulation to Identify Potential Inhibitors Targeting pS273R Proteases of African Swine Fever VirusGen Lu, Kang Ou, Yihan Zhang, Huan Zhang, Shouhua Feng, Zuofeng Yang, Sun Guo, Jinling Liu, Shu Wei, Shude Pan et al. · 2023 · Molecules
- Persistent de Rham-Hodge Laplacians in Eulerian representation for manifold topological learningZhe Su, Yiying Tong, Guo-Wei Wei · 2024 · AIMS Mathematics
- Virtual Screening for the Discovery of Active Principles from Natural ProductsBenjamin Kirchweger, Judith Maria Rollinger · 2018 · Springer eBooks
- Evaluation of Scoring Function Performance on DNA-ligand ComplexesPedro Fong, Hong-Kong Wong · 2019 · The Open Medicinal Chemistry Journal
- OpenDock: a pytorch-based open-source framework for protein–ligand docking and modellingQiuyue Hu, Zechen Wang, Jintao Meng, Weifeng Li, Jingjing Guo, Yuguang Mu, Sheng Wang, Liangzhen Zheng, Yanjie Wei · 2024 · Bioinformatics
- Identification of novel compounds against Trypanosoma cruzi using AlphaFold structuresAlbert Ros-Lucas, Alejandra Saeteros, Juan Carlos Gabaldón-Figueira, Nieves Martínez-Peinado, Elisa Escabia, Joaquím Gascón, Julio Alonso-Padilla · 2025 · Computational and Structural Biotechnology Journal
- Developing Generalizable Scoring Functions for Molecular Docking: Challenges and PerspectivesRodrigo Quiroga, Marcos Ariel Villarreal · 2024 · Current Medicinal Chemistry
- Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functionsEdelmiro Momán, Maria Grishina, Vladimir Potemkin · 2019 · Journal of Computer-Aided Molecular Design
- Biomolecular Talks—Part 2: Applications and Challenges of Molecular Docking ApproachesAmutha Ramaswamy, Sangeetha Balasubramanian, Muthukumaran Rajagopalan · 2021 · Elsevier eBooks
- Strategies of Virtual Screening in Medicinal ChemistryGiovanna Ilaria Passeri, Daniela Trisciuzzi, Domenico Alberga, Lydia Siragusa, Francesco Leonetti, Giuseppe Felice Mangiatordi, Orazio Nicolotti · 2019 · IGI Global eBooks
- Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulationsGrittin Phengsakun, Bundit Boonyarit, Thanyada Rungrotmongkol, Wipa Suginta · 2023 · Computational Biology and Chemistry
- In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity SearchSharath Belenahalli Shekarappa, Hrvoje Rimac, Julian Lee · 2022 · Molecules
- Exploring the potential of nutraceutical to combat gliomas: focus on mIDH2 proteinPoornimaa Murali, Ramanathan Karuppasamy · 2024 · Frontiers in Physics
- Data-augmented machine learning scoring functions for virtual screening of YTHDF1 m6A reader proteinMuhammad Junaid, Bo Wang, Wenjin Li · 2024 · Computers in Biology and Medicine
- Mapping kinase domain resistance mechanisms for the MET receptor tyrosine kinase via deep mutational scanningEstevam, Gabriella O, Linossi, Edmond, Rao, Jingyou, Macdonald, Christian B, Ravikumar, Ashraya, Chrispens, Karson M, Capra, John A, Coyote-Maestas, Willow, Pimentel, Harold, Collisson, Eric A et al. · 2025 · eLife
- Prediction of Contact Residues in Anti-HIV Neutralizing Antibody by Deep LearningYu Kaku, Takeo Kuwata, Miroslaw K. Górny, Shuzo Matsushita · 2020 · Japanese Journal of Infectious Diseases
- A public-private partnership for the express development of antiviral leads: a perspective viewAnatoly L. Mayburd · 2020 · Expert Opinion on Drug Discovery
- Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose predictionOmar Demerdash · 2021 · Journal of Computer-Aided Molecular Design
- Prediction of Protein-Protein Interactions: Looking Through the KaleidoscopeAnna Laddach, Sun Sook Chung, Franca Fraternali · 2017 · Elsevier eBooks
- Docking, Scoring, and Virtual Screening in Drug DiscoveryFrancesca Spyrakis, Aurijit Sarkar, Glen E. Kellogg · 2021 · Burger's Medicinal Chemistry and Drug Discovery
- DockM8: an all-in-one open-source platform for consensus virtual screening in drug designAntoine Lacour, Hamza Agha, Anna K. H. Hirsch, Andrea Volkamer · 2026 · Journal of Cheminformatics
- Molecular Modeling Techniques Applied to the Design of Multitarget Drugs: Methods and ApplicationsLarissa Henriques Evangelista Castro, Carlos Maurício R. Sant’Anna · 2021 · Current Topics in Medicinal Chemistry
- Comparison of ATP-binding pockets and discovery of homologous recombination inhibitorsVincent Blay, Saule Gailiunaite, Chih-Ying Lee, Hao-Yen Chang, Ted R. Hupp, Douglas R. Houston, Peter Chi · 2022 · Bioorganic & Medicinal Chemistry
- FRAGSITE2 : A structure and fragment‐based approach for virtual ligand screeningHongyi Zhou, Jeffrey Skolnick · 2023 · Protein Science
- Shape-restrained modelling of protein-small molecule complexes with HADDOCKPanagiotis I. Koukos, Manon F. Réau, Alexandre M. J. J. Bonvin · 2021 · bioRxiv (Cold Spring Harbor Laboratory)
- An integrated machine learning-based virtual screening strategy for biological weeding in maize field: a case study with HPPDAjitha Antony, K. Ramanathan · 2023 · Journal of Plant Diseases and Protection
- Drug repurposing through Biophysical Insights: Focus on Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase Dual InhibitorsPriyanga Paranthaman, Ramanathan Karuppasamy, Shanthi Veerappapillai · 2025 · Cell Biochemistry and Biophysics
- Application of computational methods in the drug discovery and development of Alzheimer's diseaseQianqian Zhang, Xiaoqing Gong, Huanxiang Liu, Xiaojun Yao · 2025 · Acta Pharmaceutica Sinica B
- All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric ModelsAvdiunina, Polina, Jamal, Shamieraah, Gusev, Filipp, Isayev, Olexandr · 2025 · Journal of Chemical Information and Modeling
- Benchmarking the Structure-Based Virtual Screening Performance of Wild-Type and Resistant PfDHFR Using Docking and Machine Learning Re-ScoringMenna S. Hany, Nermin S. Ahmed, Frank M. Boeckler, Tamer M. Ibrahim · 2025 · Drug Design Development and Therapy
- ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity DataEmanuel S. R. Ehmki, Torben Gutermuth, Tobias Harren, Stefan Kurtz, Matthias Rarey · 2026 · Journal of Chemical Information and Modeling
- Performance Analysis of XGBoost Models with Ultrafast Shape Recognition Descriptors in Ligand-Based Virtual ScreeningJose Robles, Freedy Sotelo-Valer, Carlos Rojas, Jose Hurtado, Jorge López · 2021 · International Conference on Bioinformatics Research and Applications (ICBRA)
- Isolation, Characterization, Antimicrobial and Theoretical Investigation of Some Bioactive Compounds Obtained from the Bulbs of CalotropisproceraMuluh Emmanuel Khan, Chijioke Ezekiel Elum, A. O. Ijeomah, Hilip John Ameji, Izuagbe Gilbert Osigbemhe, Emmanuel Edet Etim, John Vershima Anyam, Alexander Abel, Cyprian T. Agber · 2023 · Journal of the Nigerian Society of Physical Sciences
- Drugging the entire human proteome: Are we there yet?Micholas Dean Smith, L. Darryl Quarles, Omar Demerdash, Jeremy C. Smith · 2024 · Drug Discovery Today
- Targeting the Plasmodium falciparum UCHL3 ubiquitin hydrolase using chemically constrained peptidesHarry R. King, Mark Bycroft, Thanh Nguyen, Geoff P. Kelly, Alexander A. Vinogradov, Pamela J. E. Rowling, Katherine M. Stott, David Benjamin Ascher, Hiroaki Suga, Laura S. Itzhaki et al. · 2024 · Proceedings of the National Academy of Sciences
- Predicting receptor-ligand pairing preferences in plant-microbe interfaces via molecular dynamics and machine learningErica Teixeira Prates, Omar Demerdash, Manesh B. Shah, Tomás A. Rush, Udaya C. Kalluri, Daniel Jacobson · 2025 · Computational and Structural Biotechnology Journal
- Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual ScreeningSami T. Kurkinen, Jukka V. Lehtonen, Olli T. Pentikäinen, Pekka A. Postila · 2022 · Journal of Chemical Information and Modeling
- ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningYeji Wang, Shuo Wu, Yanwen Duan, Yong Ping Huang · 2021 · arXiv (Cornell University)
- EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputersDavide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Carlo Cavazzoni, Gianluca Palermo, Andrea R. Beccari · 2021 · arXiv (Cornell University)
- SCORCH2: A Generalized Heterogeneous Consensus Model for High‐Enrichment Interaction‐Based Virtual ScreeningLin Chen, Vincent Blay, Pedro J. Ballester, Douglas R. Houston · 2025 · Advanced Science
- Pharmaceutical-inspired insecticide discovery: Artificial intelligence, chemoinformatics, and target-based design for next-generation insect controlOlaniyi Charles Ogungbite, Alaba Bukola Ogungbite, Blessing Ogunlade, Elizabeth Toyin Akinluyi · 2026 · Pesticide Biochemistry and Physiology
- AlphaFold for a medicinal chemist: tool or toy?Yan A. Ivanenkov, Sergei A. Evteev, А. В. Малышев, Victor A. Terentiev, Dmitry S. Bezrukov, Alexey Ereshchenko, Anastasia A. Korzhenevskaya, Bogdan A. Zagribelnyy, П. В. Шегай, А. Д. Каприн · 2024 · Russian Chemical Reviews
- High performance-oriented computer aided drug design approaches in the exascale eraAndrea Rizzi, Davide Mandelli · 2025 · Expert Opinion on Drug Discovery
- Post-processing of Docking Results: Tools and StrategiesSabina Podlewska, Andrzej Jacek Bojarski · 2021 · Elsevier eBooks
- Advances in structure-based virtual screening for drug discoveryOlujide O. Olubiyi, Suman Samantray, Alexander-Maurice Illig · 2022 · Elsevier eBooks
- Deep Learning Strategies for Enhanced Molecular Docking and Virtual ScreeningMatheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Eduardo Krempser da Silva, Laurent E. Dardenne · 2024 · Computer-aided drug discovery and design
- Improved Prediction of Drug–Protein Interactions through Physics-Based Few-Shot LearningKeqiong Zhang, Zhiran Fan, Qilong Wu, Jianfeng Liu, Sheng‐You Huang · 2025 · Journal of Chemical Information and Modeling
- Recent Advancements in Computing Reliable Binding Free Energies in Drug Discovery ProjectsN. Arul Murugan, Vasanthanathan Poongavanam, U. Deva Priyakumar · 2019 · Challenges and advances in computational chemistry and physics
- Comprehensive characterization of multi-omic landscapes between gut-microbiota metabolites and the G-protein-coupled receptors in Alzheimer’s diseaseYunguang Qiu, Yuan Hou, Yadi Zhou, Jielin Xu, Marina Bykova, James B. Leverenz, Andrew A. Pieper, Ruth Nussinov, Jessica Caldwell, Jonathan Mark Brown et al. · 2022 · bioRxiv (Cold Spring Harbor Laboratory)
- RFL-Score: Random Forest with Lasso Scoring Function for Protein-Ligand Molecular DockingOscar E. Arrua, Andrej Aderhold, Adriano Velasque Werhli, Karina Machado · 2024 · IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB)
- Applications of machine learning in quantitative structure-activity relationships (QSAR)W. Patrick Walters · 2025 · Elsevier eBooks
- Artificial intelligence for drug target identificationYufan Li, Jie Huang, Yufeng Sheng, Chaoyang Wei, Mengya Liu, Xingyou Wang, Yang Chen, Xutong Li, Mingyue Zheng · 2025 · Annual reports in medicinal chemistry
- CDK1 Signaling in Cancer Treatment: Advances in AI-based Strategies and Tools for New Cancer Drug DiscoveryRajesh Basnet, Yujian Wu, Zhaoming Liu, Zhiyuan Li · 2026 · Combinatorial Chemistry & High Throughput Screening
- NextTopDocker: A Large-Scale Docking-Power Benchmark Reveals Limitations of Current End-to-End Machine-Learning Docking and the Strength of Hybrid RescoringTruong, Cao-Minh, Ballester, Pedro J., Taboureau, Olivier, Tran-Nguyen, Viet-Khoa · 2026 · Journal of Medicinal Chemistry
- Developing Kinase Inhibitors Using Computer-Aided Drug Design ApproachesWenbo Yu, David J. Weber, Paul Shapiro, Alexander D. MacKerell · 2020 · Springer eBooks
- ARTEMISININ PROPHYLACTIC EFFECT AGAINST HEPATOCELLULAR CARCINOMA IN SCHISTOSOMA MANSONI AND HEPATITIS C VIRUS CO-INFECTION: A REVIEWHend Mubarak Hussein · 2022 · Journal of the Egyptian Society of Parasitology
- Molecular modeling of the phosphoglycerate kinase and fructose-bisphosphate aldolase proteins from Candida glabrata and Candida albicansNancy A. Vázquez-López, Rodrigo Aguayo‐Ortiz, Mayra Cuéllar‐Cruz · 2023 · Medicinal Chemistry Research
- An Intelligent Model and Methodology for Predicting Length of Stay and Survival in a Critical Care Hospital UnitEnrique Maldonado Belmonte, Salvador Otón, José María Gutiérrez Martínez, Ana Castillo-Martínez · 2024 · Informatics
- Artificial intelligence in early stages of structure-based drug discoveryRahul Ravichandran, Sumin Park, Stasa Skorupan, Kaitlyn Bessette, Francesco Gentile · 2024 · Elsevier eBooks
- A novel receptor for platelet‐activating factor and lysophosphatidylcholine in Trypanosoma cruziFelipe Soares Coelho, Mauricio Martins Oliveira, Danielle Pereira Vieira, Pedro Henrique Monteiro Torres, Isabel C. F. Moreira, Érica S. Martins-Duarte, Inês Corrêa Gonçalves, Adriana Cabanelas, Pedro G. Pascutti, Stênio Perdigão Fragoso et al. · 2021 · Molecular Microbiology
- Drug Repurposing Techniques in Viral DiseasesRan Zhang, Rick Oerlemans, Chao Wang, Lili Zhang, Matthew R. Groves · 2022 · IntechOpen eBooks
- N1-(3-(Trifluoromethyl)Phenyl) Isophthalamide Derivatives as Promising Inhibitors of Vascular Endothelial Growth Factor Receptor: Pharmacophore-Based Design, Docking, and MM-PBSA/MM-GBSA Binding Energy EstimationAliaksandr Faryna, Еlena N. Kalinichenko · 2022 · Biomedical engineering
- Nonadditivity in Public and Inhouse Data – Implications for Drug DesignDea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan · 2020 · Research Square
- Deep Learning Strategies for Enhanced Molecular Docking and Virtual ScreeningMatheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Eduardo Krempser, Laurent E. Dardenne · 2023 · ChemRxiv
- Artificial Intelligence‐Powered Molecular DockingNabajit Kumar Borah, Yukti Tripathi, Aastha Tanwar, Deeksha Tiwari, Aditi Sinha, Shailja Sharma, Neetu Jabalia, Ruchi Jakhmola Mani, Seneha Santoshi, Hina Bansal · 2024
- Développement et application d’une approche de docking par fragments pour modéliser les interactions entre protéines et ARN simple-brinNicolas Chevrollier · 2019
- The use of computational biology in protein engineering and drug discoveryGuido Putignano, Nicola Marino, Evelyne Yehudit Bischof, Alex A. Zhavoronkov, Quentin Vanhaelen · 2024 · Elsevier eBooks
- Adaptation of the REINVENT neural network architecture to generate potential HIV-1 entry inhibitorsDanila A. Varabyeu, Anna D. Karpenko, Alexander V. Tuzikov, Alexander M. Andrianov · 2024 · Informatics
- A computational study to identify potential inhibitors targeting the TKB domain of CBL-BSherif A. Elsabbagh · 2025 · Discover Chemistry.
- SPLIF-Enhanced Attention-Driven 3D CNNs for Precise and Reliable Protein–Ligand Interaction Modeling for METTL3Muhammad Junaid, Muhammad Zeeshan, Abbas Khan, Fahad M. Alshabrmi, Wenjin Li · 2025 · ACS Omega
- In Silico Evaluations of the Anticancer Potential of FlavonolsJosefina León‐Félix, Claudia Villicaña, Jesús Christian Grimaldi-Olivas, Brandon Estefano Morales‐Merida, Carlos Lazcano-López · 2025 · Springer eBooks
- ProMol_Func: A Structure-Free Deep Learning Model for Virtual ScreeningZixuan Feng, Max Kim, Aweon Richards, Tania J. Lupoli, Yingkai Zhang · 2026 · JACS Au
- Machine learning-driven drug discovery for the management of TNBC: focus on IDO1 and TDO targetsPriyanga Paranthaman, Ramanathan Karuppasamy, V. Shanthi · 2026 · SAR and QSAR in environmental research
- In silico investigation of 4-(Trifluoromethyl)benzohydrazide derivatives as potential anti-Alzheimer’s agents by targeting acetylcholinesterase and butyrylcholinesteraseRania Kherachi, Ismail Daoud, Nadjib Melkem, Ahmed Chelihi, Mohammed Baqur S. Al‐Shuhaib, S. H. H. Hamouda, Samah Baleegh Meawad, Amr Ahmed El‐Arabey, Mohnad ABDALLA · 2026 · In Silico Pharmacology
- DrugBLIP: exploring the protein–molecule interaction mechanisms with a multi-task learning graph transformerRubo Wang, Xingyu Gao, Peilin Zhao · 2026 · Bioinformatics
- Artificial Intelligence‐Guided Phenotypic Drug Repurposing Against Streptococcus pneumoniaeJoshua S Fitch, Muhammad D Ariadi, Min Jung Kwun, Leonie Howells, Saiveth Hernández-Hernández, Nicholas J. Croucher, Pedro J. Ballester · 2026 · Advanced Science