Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
Ain, Qurrat Ul, Aleksandrova, Antoniya, Roessler, Florian D., Ballester, Pedro J.·2015·WIREs Computational Molecular Science
Cited by (357)
Items 101–200 of 357
- Virtual screening approach to identifying influenza virus neuraminidase inhibitors using molecular docking combined with machine-learning-based scoring functionLi Zhang, Haixin Ai, Shimeng Li, Mengyuan Qi, Jian Hua Zhao, Qi Zhao, Hongsheng Liu · 2017 · Oncotarget
- Building Machine-Learning Scoring Functions for Structure-Based Prediction of Intermolecular Binding AffinityMaciej Wójcikowski, Pawel S. Siedlecki, Pedro J. Ballester · 2019 · Methods in molecular biology
- Machine Learning to Predict Binding AffinityGabriela Bitencourt‐Ferreira, Walter Filgueira de Azevedo · 2019 · Methods in molecular biology
- Molecular Docking Studies of HIV-1 Resistance to Reverse Transcriptase Inhibitors: Mini-ReviewOlga A. Tarasova, Vladimir Poroikov, Alexander V. Veselovsky · 2018 · Molecules
- The impact of compound library size on the performance of scoring functions for structure-based virtual screeningLouison Fresnais, Pedro J. Ballester · 2020 · Briefings in Bioinformatics
- Machine Learning in Nano-Scale Biomedical EngineeringAlexandros–Apostolos A. Boulogeorgos, Stylianos E. Trevlakis, Sotiris A. Tegos, Vasilis K. Papanikolaou, George K. Karagiannidis · 2020 · IEEE Transactions on Molecular Biological and Multi-Scale Communications
- Structure-based drug repositioning over the human TMPRSS2 protease domain: search for chemical probes able to repress SARS-CoV-2 Spike protein cleavagesNatesh Singh, Étienne Decroly, Abdel‐Majid Khatib, Bruno O. Villoutreix · 2020 · European Journal of Pharmaceutical Sciences
- Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free EnergiesJenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark D. Mackey, Julien Michel · 2020 · Journal of Chemical Information and Modeling
- Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2Gabriela Bitencourt‐Ferreira, Amauri Duarte da Silva, Walter Filgueira de Azevedo · 2019 · Current Medicinal Chemistry
- Featurization strategies for protein–ligand interactions and their applications in scoring function developmentGuo‐Li Xiong, Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lü, Xiang Chen, Tingjun Hou, Dongsheng Cao · 2021 · Wiley Interdisciplinary Reviews Computational Molecular Science
- Data-centric challenges with the application and adoption of artificial intelligence for drug discoveryGhita Ghislat, Saiveth Hernández-Hernández, Chayanit Piyawajanusorn, Pedro J. Ballester · 2024 · Expert Opinion on Drug Discovery
- Artificial intelligence for small molecule anticancer drug discoveryLihui Duo, Yu Liu, Jianfeng Ren, Bencan Tang, Jonathan D. Hirst · 2024 · Expert Opinion on Drug Discovery
- Recent Developments in Ultralarge and Structure-Based Virtual Screening ApproachesChristoph Gorgulla · 2023 · Annual Review of Biomedical Data Science
- Docking strategies for predicting protein-ligand interactions and their application to structure-based drug designZhiwei Ma, Abeeb Ajibade, Xiaoqin Zou · 2024 · Communications in Information and Systems
- Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?Chao Shen, Gaoqi Weng, Xujun Zhang, Elaine Lai‐Han Leung, Xiaojun Yao, Jinping Pang, Xin Chai, Dan Li, Ercheng Wang, Dongsheng Cao et al. · 2021 · Briefings in Bioinformatics
- Ensemble learning from ensemble docking: revisiting the optimum ensemble size problemSara Mohammadi, Zahra Narimani, Mitra Ashouri, Rohoullah Firouzi, Mohammad Hossein Karimi‐Jafari · 2022 · Scientific Reports
- Advances in molecular glues: exploring chemical space and design principles for targeted protein degradationSurendra Kumar, Muthukumaran Venkatachalapathy, Ramesh K. Sistla, Vasanthanathan Poongavanam · 2024 · Drug Discovery Today
- Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual ScreeningHui Zhu, Jincai Yang, Niu Huang · 2022 · Journal of Chemical Information and Modeling
- An improved algorithm optimization algorithm based on RungeKutta and golden sine strategyMingying Li, Zhilei Liu, Hongxiang Song · 2024 · Expert Systems with Applications
- A new paradigm for applying deep learning to protein–ligand interaction predictionWang, Zechen, Wang, Sheng, Li, Yangyang, Guo, Jingjing, Wei, Yanjie, Mu, Yuguang, Zheng, Liangzhen, Li, Weifeng · 2024 · Briefings in Bioinformatics
- Modern machine‐learning for binding affinity estimation of protein–ligand complexes: Progress, opportunities, and challengesTobias Harren, Torben Gutermuth, Christoph Grebner, Gerhard Heßler, Matthias Rarey · 2024 · Wiley Interdisciplinary Reviews Computational Molecular Science
- Structure-based protein–ligand interaction fingerprints for binding affinity predictionDebby D. Wang, Moon-Tong Chan, Hong Yan · 2021 · Computational and Structural Biotechnology Journal
- Machine Learning for Molecular Modelling in Drug DesignPedro J. Ballester · 2019 · Biomolecules
- A Cascade Graph Convolutional Network for Predicting Protein–Ligand Binding AffinityHuimin Shen, Youzhi Zhang, Chun-Hou Zheng, Bing Wang, Peng Chen · 2021 · International Journal of Molecular Sciences
- The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose predictionChao Shen, Xueping Hu, Junbo Gao, Xujun Zhang, Haiyang Zhong, Zhe Wang, Lei Xu, Yu Kang, Dongsheng Cao, Tingjun Hou · 2021 · Journal of Cheminformatics
- Survey of the scoring functions for protein-ligand dockingFatima I. Sapundzhi, Krasimira Prodanova, Meglena D. Lazarova · 2019 · AIP conference proceedings
- Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug DiscoveryZoe Li, Ruili Huang, Menghang Xia, Tucker A. Patterson, Huixiao Hong · 2024 · Biomolecules
- Drug repurposing for aging research using model organismsMatthias Ziehm, Satwant Kaur, Dobril K. Ivanov, Pedro J. Ballester, David Marcus, Linda Partridge, Janet M. Thornton · 2017 · Aging Cell
- Machine learning on ligand-residue interaction profiles to significantly improve binding affinity predictionBeihong Ji, Xibing He, Jingchen Zhai, Yuzhao Zhang, Viet Hoang Man, Junmei Wang · 2021 · Briefings in Bioinformatics
- Machine learning concepts and its applications for prediction of diseases based on drug behaviour: An extensive reviewDavinder Paul Singh, Baijnath Kaushik · 2022 · Chemometrics and Intelligent Laboratory Systems
- Artificial Intelligence, Machine Learning, and Deep Learning in Real-Life Drug Design CasesChristophe Müller, Obdulia Rabal, Constantino Diaz Gonzalez · 2021 · Methods in molecular biology
- Virtual Screening Meets Deep LearningJavier Pérez-Sianes, Horacio Pérez‐Sánchez, Fernando Díaz · 2018 · Current Computer - Aided Drug Design
- Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous systemVertika Gautam, Anand Gaurav, Neeraj Masand, Vannajan Sanghiran Lee, Vaishali Manikrao Patil · 2022 · Molecular Diversity
- Exploring Scoring Function Space: Developing Computational Models for Drug DiscoveryGabriela Bitencourt‐Ferreira, Marcos Ariel Villarreal, Rodrigo Quiroga, Nadezhda Yu. Biziukova, Vladimir Poroikov, Olga A. Tarasova, Walter Filgueira de Azevedo · 2023 · Current Medicinal Chemistry
- How Reliable Are Ligand-Centric Methods for Target Fishing?Antonio Peón, Cuong Cao Dang, Pedro J. Ballester · 2016 · Frontiers in Chemistry
- Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing StrategyPaula Jofily, Pedro G. Pascutti, Pedro Henrique Monteiro Torres · 2021 · Molecules
- Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction PredictionJian Wang, Nikolay V. Dokholyan · 2022 · Journal of Chemical Information and Modeling
- Empirical Scoring Functions for Affinity Prediction of Protein‐ligand ComplexesLukas P. Pason, Christoph Sotriffer · 2016 · Molecular Informatics
- Macromolecular target prediction by self-organizing feature mapsGisbert Schneider, Petra Schneider · 2016 · Expert Opinion on Drug Discovery
- Learning protein binding affinity using privileged informationWajid Arshad Abbasi, Amina Asif, Asa Ben‐Hur, Fayyaz Minhas · 2018 · BMC Bioinformatics
- Protein-ligand binding affinity prediction based on profiles of intermolecular contactsDebby D. Wang, Moon-Tong Chan · 2022 · Computational and Structural Biotechnology Journal
- Lin_F9: A Linear Empirical Scoring Function for Protein–Ligand DockingChao Yang, Yingkai Zhang · 2021 · Journal of Chemical Information and Modeling
- The Impact of Supervised Learning Methods in Ultralarge High-Throughput DockingClaudio N. Cavasotto, Juan I. Di Filippo · 2023 · Journal of Chemical Information and Modeling
- Artificial Intelligence and the Future of Diagnostic and Therapeutic Radiopharmaceutical DevelopmentAtaeinia, Bahar, Heidari, Pedram · 2021 · PET Clinics
- Comprehensive evaluation of the MM-GBSA method on bromodomain-inhibitor setsSüleyman Selim Çınaroğlu, Emel Timuçin · 2019 · Briefings in Bioinformatics
- Modern Tools and Techniques in Computer-Aided Drug DesignTamanna Anwar, Pawan Kumar, Asad Ullah Khan · 2021 · Elsevier eBooks
- Machine learning in antibacterial discovery and development: A bibliometric and network analysis of research hotspots and trendsKarel Diéguez‐Santana, Humberto González‐Díaz · 2023 · Computers in Biology and Medicine
- Progress and Impact of Latin American Natural Product DatabasesAlejandro Gómez‐García, José L. Medina‐Franco · 2022 · Biomolecules
- Application of Machine Learning Techniques for Drug DiscoveryWalter Filgueira de Azevedo · 2021 · Current Medicinal Chemistry
- SAnDReS 2.0: Development of machine‐learning models to explore the scoring function spaceWalter Filgueira de Azevedo, Rodrigo Quiroga, Marcos Ariel Villarreal, Nelson José Freitas da Silveira, Gabriela Bitencourt‐Ferreira, Amauri Duarte da Silva, Martina Veit‐Acosta, Patrícia Rufino Oliveira, Marco Tutone, Nadezhda Yu. Biziukova et al. · 2024 · Journal of Computational Chemistry
- Semi-supervised Hierarchical Drug Embedding in Hyperbolic SpaceKe Yu, Shyam Visweswaran, Kayhan N. Batmanghelich · 2020 · Journal of Chemical Information and Modeling
- Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitorsAlexander M. Andrianov, Grigory I. Nikolaev, Nikita A. Shuldov, Ivan P. Bosko, Arseny I. Anischenko, Alexander V. Tuzikov · 2021 · Journal of Biomolecular Structure and Dynamics
- Recent advances in automated protein design and its future challengesSetiawan, Dani, Brender, Jeffrey, Zhang, Yang · 2018 · Expert Opinion on Drug Discovery
- Identifying Potential Ageing-Modulating Drugs In SilicoHandan Melike Dönertaş, Matías Fuentealba, Linda Partridge, Janet M. Thornton · 2018 · Trends in Endocrinology and Metabolism
- Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein FingerprintsKazuhiro J. Fujimoto, Shota Minami, Takeshi Yanai · 2022 · ACS Omega
- Material informatics driven design and experimental validation of lead titanate as an aqueous solar photocathodeTaylor Moot, Olexandr Isayev, Robert W. Call, Shannon M. McCullough, Morgan Zemaitis, René López, James F. Cahoon, Alexander Tropsha · 2016 · Materials Discovery
- Current Advances in Studying Clinically Relevant Transporters of the Solute Carrier (SLC) Family by Connecting Computational Modeling and Data ScienceAlzbeta Tuerkova, Barbara Zdrazil · 2019 · Computational and Structural Biotechnology Journal
- Improving the binding affinity estimations of protein–ligand complexes using machine-learning facilitated force field methodAnjali Soni, Ruchika Bhat, Bhyravabhotla Jayaram · 2020 · Journal of Computer-Aided Molecular Design
- Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate DockingHaresh Ajani, Adam Pecina, Saltuk M. Eyrilmez, Jindřich Fanfrlík, Susanta Haldar, Jan Řezáč, Pavel Hobza, Martin Lepšı́k · 2017 · ACS Omega
- Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader ComparisonsViet‐Khoa Tran‐Nguyen, Pedro J. Ballester · 2023 · Journal of Chemical Information and Modeling
- TB-IECS: an accurate machine learning-based scoring function for virtual screeningXujun Zhang, Chao Shen, Dejun Jiang, Jintu Zhang, Qing Ye, Lei Xu, Tingjun Hou, Peichen Pan, Yu Kang · 2023 · Journal of Cheminformatics
- Revolutionizing drug discovery: an AI-powered transformation of molecular dockingAdeola Abraham Fadahunsi, Henrietta Onyinye Uzoeto, Nkwachukwu Oziamara Okoro, Samuel Cosmas, Olanrewaju Ayodeji Durojaye, Arome Solomon Odiba · 2024 · Medicinal Chemistry Research
- Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual ScreeningEtienne Bonanno, Jean-Paul Ebejer · 2020 · Frontiers in Pharmacology
- Best Practices for Docking-Based Virtual ScreeningBruno J. Neves, Melina Mottin, José Teófilo Moreira‐Filho, Bruna Katiele de Paula Sousa, Sabrina Silva Mendonça, Carolina Horta Andrade · 2021 · Elsevier eBooks
- Recent Advances in Computer-Aided Structure-Based Drug Design on Ion ChannelsPalina Pliushcheuskaya, Georg Künze · 2023 · International Journal of Molecular Sciences
- The Impact and Role of Artificial Intelligence (AI) in Healthcare: Systematic ReviewKavya Singh, Ashish Anand Prabhu, Navjeet Kaur · 2025 · Current Topics in Medicinal Chemistry
- A Free Web-Based Protocol to Assist Structure-Based Virtual Screening ExperimentsNathalie Lagarde, Elodie Goldwaser, Tania Pencheva, Dessislava Jereva, Ilza K. Pajeva, Julien Rey, Pierre Tufféry, Bruno O. Villoutreix, Maria A. Miteva · 2019 · International Journal of Molecular Sciences
- Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agentsKushagra Kashyap, Mohammad Imran Siddiqi · 2021 · Molecular Diversity
- Recent Advances in Structure, Function, and Pharmacology of Class A Lipid GPCRs: Opportunities and Challenges for Drug DiscoveryR. N. V. Krishna Deepak, Ravi Kumar Verma, Yossa Dwi Hartono, Wen Shan Yew, Hao Fan · 2021 · Pharmaceuticals
- Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizersPablo Gómez-Sacristán, Saw Simeon, Viet‐Khoa Tran‐Nguyen, Sachin P. Patil, Pedro J. Ballester · 2024 · Journal of Advanced Research
- Strategies of Virtual Screening in Medicinal ChemistryGiovanna Ilaria Passeri, Daniela Trisciuzzi, Domenico Alberga, Lydia Siragusa, Francesco Leonetti, Giuseppe Felice Mangiatordi, Orazio Nicolotti · 2017 · International Journal of Quantitative Structure-Property Relationships
- Characterizing Protein–Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 ProteaseTroy W. Whitfield, Debra A. Ragland, Konstantin B. Zeldovich, Celia A. Schiffer · 2019 · Journal of Chemical Theory and Computation
- On modeling and utilizing chemical compound information with deep learning technologies: A task-oriented approachSangsoo Lim, Sangseon Lee, Yinhua Piao, MinGyu Choi, Dongmin Bang, Jeonghyeon Gu, Sun Kim · 2022 · Computational and Structural Biotechnology Journal
- Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDBAlejandro Gómez‐García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna Luz Barazorda-Ccahuana, Miguel Á. Chávez‐Fumagalli, Marília Valli, Adriano Defini Andricopulo, Vanderlan da Silva Bolzani, Dionisio A. Olmedo, Pablo N. Solís et al. · 2023 · Pharmaceuticals
- Machine learning optimization of cross docking accuracyEsben Jannik Bjerrum · 2016 · Computational Biology and Chemistry
- Computational Approaches to the Chemical Equilibrium Constant in Protein‐ligand BindingJoel José Montalvo‐Acosta, Marco Cecchini · 2016 · Molecular Informatics
- Reducing false positive rate of docking-based virtual screening by active learningLei Wang, Shaohua Shi, Hui Li, Xiangxiang Zeng, Su-You Liu, Zhaoqian Liu, Yafeng Deng, Aiping Lü, Tingjun Hou, Dongsheng Cao · 2022 · Briefings in Bioinformatics
- Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitorsKlaudia Caba, Viet‐Khoa Tran‐Nguyen, Taufiq Rahman, Pedro J. Ballester · 2024 · Journal of Cheminformatics
- Screen efficiency comparisons of decision tree and neural network algorithms in machine learning assisted drug designQiumei Pu, Yinghao Li, Hong Zhang, Haodong Yao, Bo Zhang, Bingji Hou, Lin Li, Yuliang Zhao, Lina Zhao · 2019 · Science China Chemistry
- AI-Based Computational Methods in Early Drug Discovery and Post Market Drug Assessment: A SurveyFlora Rajaei, Cristian Minoccheri, Emily M. Wittrup, Richard C. Wilson, Brian D. Athey, Gilbert S. Omenn, Kayvan Najarian · 2024 · IEEE Transactions on Computational Biology and Bioinformatics
- TSSF-hERG: A machine-learning-based hERG potassium channel-specific scoring function for chemical cardiotoxicity predictionJinhui Meng, Li Zhang, Lian-Xin Wang, Shimeng Li, Di Xie, Yuxi Zhang, Hongsheng Liu · 2021 · Toxicology
- Improving Docking Power for Short Peptides Using Random ForestMichel F. Sanner, Leonard Dieguez, Stefano Forli, Ewa T. Lis · 2021 · Journal of Chemical Information and Modeling
- OptiPharm: An evolutionary algorithm to compare shape similaritySavíns Puertas Martín, Juana L. Redondo, Pilar M. Ortigosa, Horacio Pérez‐Sánchez · 2019 · Scientific Reports
- Machine learning in metastatic cancer research: Potentials, possibilities, and prospects.O. O. Petinrin, Faisal Saeed, M. Toseef, Zhe Liu, Shadi Basurra, Ibukun Omotayo Muyide, Xiang-Tao Li, Qiu-Zhen Lin, Ka-Chun Wong · 2023 · Computational and Structural Biotechnology Journal
- An overview of recent advances and challenges in predicting compound-protein interaction (CPI)Yanbei Li, Zhehuan Fan, Jingxin Rao, Zhiyi Chen, Qinyu Chu, Mingyue Zheng, Xutong Li · 2023 · Medical Review
- Effects of protein-protein interactions and ligand binding on the ion permeation in KCNQ1 potassium channelHoria Jalily Hasani, Aravindhan Ganesan, Marawan Ahmed, Khaled Barakat · 2018 · PLoS ONE
- Design, Synthesis, Molecular Modelling, and Biological Evaluation of Oleanolic Acid-Arylidene Derivatives as Potential Anti-Inflammatory AgentsReyaz Hassan Mir, Goutami Godavari, Nasir Ali Siddiqui, Bilal Ahmad, Ramzi A. Mothana, Riaz Ullah, Omer Mohammed Almarfadi, Sanjay M. Jachak, Mubashir Hussain Masoodi · 2021 · Drug Design Development and Therapy
- Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug DesignZhengdan Zhu, Zhenfeng Deng, Qinrui Wang, Yuhang Wang, Duo Zhang, Ruihan Xu, Lvjun Guo, Han Wen · 2022 · Frontiers in Pharmacology
- Knot data analysis using multiscale Gauss link integralLi Shen, Hongsong Feng, Fengling Li, Fengchun Lei, Jie Wu, Guo‐Wei Wei · 2024 · Proceedings of the National Academy of Sciences
- FeatureDock for protein-ligand docking guided by physicochemical feature-based local environment learning using transformerMingyi Xue, Bojun Liu, Siqin Cao, Xuhui Huang · 2025 · npj Drug Discovery.
- CL-GNN: Contrastive Learning and Graph Neural Network for Protein–Ligand Binding Affinity PredictionYunjiang Zhang, Chenyu Huang, Yaxin Wang, Shuyuan Li, Shaorui Sun · 2025 · Journal of Chemical Information and Modeling
- Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein–Ligand Structures: Towards Per-Target Scoring FunctionsFrancesco Pellicani, Diego Dal Ben, Andrea Perali, Sebastiano Pilati · 2023 · Molecules
- Fusing Sequence and Structural Knowledge by Heterogeneous Models to Accurately and Interpretively Predict Drug–Target AffinityXin Zeng, Kai-Yang Zhong, Bei Jiang, Yi Li · 2023 · Molecules
- Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free EnergiesJunjie Zou, Zhipeng Li, Shuai Liu, Chunwang Peng, Dong Fang, Xiao Wan, Zhixiong Lin, Tai‐Sung Lee, Daniel P. Raleigh, Mingjun Yang et al. · 2021 · Journal of Chemical Theory and Computation
- In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment ContributionsDmitry Alexandrovich Shulga, Nikita N. Ivanov, Vladimir A. Palyulin · 2022 · Molecules
- 3pHLA-score improves structure-based peptide-HLA binding affinity predictionAnja Conev, Didier Devaurs, Maurício Rigo, Dinler A. Antunes, Lydia E. Kavraki · 2022 · Scientific Reports
- A Hybrid Structure-Based Machine Learning Approach for Predicting Kinase Inhibition by Small MoleculesChangchang Liu, Peter S. Kutchukian, Nhan Duc Nguyen, Mohammed AlQuraishi, Peter Karl Sorger · 2023 · Journal of Chemical Information and Modeling
- Toward a Computational Ecotoxicity AssayNatasha Kamerlin, Mickaël G. Delcey, Sergio Manzetti, David van der Spoel · 2020 · Journal of Chemical Information and Modeling
- Multitask deep networks with grid featurization achieve improved scoring performance for protein–ligand bindingLiangxu Xie, Lei Xu, Shan Chang, Xiaojun Xu, Meng Li · 2020 · Chemical Biology & Drug Design
- Rescoring of docking poses under Occam’s Razor: are there simpler solutions?Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou, Alexandre A. Varnek, Hanoch Senderowitz, Dragos Horvath · 2018 · Journal of Computer-Aided Molecular Design