Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking.

Cited by (1,002)

Items 701–800 of 1,002

1. Identification of novel candidates for inhibition of LasR , a quorum-sensing receptor of multidrug resistant Pseudomonas aeruginosa , through a specialized multi-level in silico approach
   Rita P. Magalhães, Tatiana F. Vieira, André Melo, Sérgio Filipe Sousa · 2022 · Molecular Systems Design & Engineering
2. Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening
   Michael Christopher Hutter · 2022 · Journal of Chemical Information and Modeling
3. Holo Protein Conformation Generation from Apo Structures by Ligand Binding Site Refinement
   Jinze Zhang, Hao Li, Xuejun Zhao, Qilong Wu, Sheng‐You Huang · 2022 · Journal of Chemical Information and Modeling
4. Apo2ph4 : A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening
   Jörg Heider, Jonas Kilian, Aleksandra I. Garifulina, Steffen Hering, Thierry Langer, Thomas Seidel · 2022 · Journal of Chemical Information and Modeling
5. In silico screening of phytochemicals from Dissotis rotundifolia against Plasmodium falciparum Dihydrofolate Reductase
   Latif Adams, Michael Afiadenyo, Samuel K. Kwofie, Michael D. Wilson, Kwadwo Asamoah Kusi, Dorcas Obiri‐Yeboah, Siobhán Moane, Michelle McKeon‐Bennett · 2023 · Phytomedicine Plus
6. DARC: Mapping Surface Topography by Ray-Casting for Effective Virtual Screening at Protein Interaction Sites
   Ragul Gowthaman, Sven A. Miller, Steven A. Rogers, Jittasak Khowsathit, Lan Lan, Nan Bai, David K. Johnson, Chunjing Liu, Liang Xu, Asokan Anbanandam et al. · 2015 · Journal of Medicinal Chemistry
7. Optimal strategies for virtual screening of induced-fit and flexible target in the 2015 D3R Grand Challenge
   Zhaofeng Ye, Matthew P. Baumgartner, Bentley M. Wingert, Carlos Jaime Camacho · 2016 · Journal of Computer-Aided Molecular Design
8. Eg5 inhibitor YL001 induces mitotic arrest and inhibits tumor proliferation
   Yufei Wang, Xingyu Wu, Mufeng Du, Xi Chen, Xianling Ning, Hong Chen, Siyuan Wang, Jia Liu, Zhenming Liu, Ridong Li et al. · 2017 · Oncotarget
9. A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
   Yunierkis Pérez‐Castillo, Aminael Sánchez‐Rodríguez, Eduardo Tejera, Maykel Cruz‐Monteagudo, Fernanda Borges, M. Natália D. S. Cordeiro, Huong Le‐Thi‐Thu, Hai Pham‐The · 2018 · PLoS ONE
10. Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands
    David Schaller, Stefanie Hagenow, Holger Stark, Gerhard Wolber · 2019 · PLoS ONE
11. Multi-Dimensional Screening Strategy for Drug Repurposing with Statistical Framework—A New Road to Influenza Drug discovery
    K. Rohini, K. Ramanathan, Shanthi Veerappapillai · 2019 · Cell Biochemistry and Biophysics
12. Exploring 4th generation EGFR inhibitors: A review of clinical outcomes and structural binding insights
    Amina Tariq, Muhammad Shoaib, Lingbo Qu, Sana Shoukat, Xiaofei Nan, Jinshuai Song · 2025 · European Journal of Pharmacology
13. A Database for Large-Scale Docking and Experimental Results
    Brendan W. Hall, Tia A. Tummino, Khanh G. Tang, Olivier Mailhot, Mar Castanon, John J. Irwin, Brian K. Shoichet · 2025 · Journal of Chemical Information and Modeling
14. AI meets physics in computational structure-based drug discovery for GPCRs
    Mayako Michino, Jérémie Vendôme, Irina Kufareva · 2025 · npj Drug Discovery.
15. Application and assessment of deep learning for the generation of potential NMDA receptor antagonists
    Katherine J. Schultz, Sean M. Colby, Yasemin Yesiltepe, Jamie R. Nuñez, Monee Y. McGrady, Ryan S. Renslow · 2020 · Physical Chemistry Chemical Physics
16. Energetic contributions of amino acid residues and its cross‐talk to delineate ligand‐binding mechanism
    Sivakumar Prasanth Kumar, Chirag Patel, Rakesh Rawal, Himanshu Pandya · 2020 · Proteins Structure Function and Bioinformatics
17. Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment
    Luminita Crisan, Daniela Istrate, Alina Bora, Liliana M. Pacureanu · 2020 · Molecular Diversity
18. Deep Scoring Neural Network Replacing the Scoring Function Components to Improve the Performance of Structure-Based Molecular Docking
    Lijuan Yang, Guanghui Yang, Xiaolong Chen, Qiong Yang, Xiaojun Yao, Zhitong Bing, Yuzhen Niu, Liang Huang, Lei Yang · 2021 · ACS Chemical Neuroscience
19. Reducing false positive rate of docking-based virtual screening by active learning
    Lei Wang, Shaohua Shi, Hui Li, Xiangxiang Zeng, Su-You Liu, Zhaoqian Liu, Yafeng Deng, Aiping Lü, Tingjun Hou, Dongsheng Cao · 2022 · Briefings in Bioinformatics
20. End-to-end sequence-structure-function meta-learning predicts genome-wide chemical-protein interactions for dark proteins
    Tian Cai, Li Xie, Shuo Zhang, Muge Chen, Di He, Amitesh Badkul, Yang Liu, Namballa Hari Krishna, Michael Dorogan, Wayne Wesley Harding et al. · 2023 · PLoS Computational Biology
21. Vismodegib Identified as a Novel COX-2 Inhibitor via Deep-Learning-Based Drug Repositioning and Molecular Docking Analysis
    Muhammad Yasir, Jinyoung Park, Eun‐Taek Han, Won Sun Park, Jin‐Hee Han, Yong-Soo Kwon, Hee Jae Lee, Wanjoo Chun · 2023 · ACS Omega
22. BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening
    Michael Brocidiacono, Paul G. Francoeur, Rishal Aggarwal, Konstantin I. Popov, David Ryan Koes, Alexander Tropsha · 2023 · Journal of Chemical Information and Modeling
23. Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation
    Muhammad Yasir, Jinyoung Park, Eun‐Taek Han, Won Sun Park, Jin‐Hee Han, Wanjoo Chun · 2024 · Molecules
24. Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors
    Klaudia Caba, Viet‐Khoa Tran‐Nguyen, Taufiq Rahman, Pedro J. Ballester · 2024 · Journal of Cheminformatics
25. Hypothesis on Serenoa repens (Bartram) small extract inhibition of prostatic 5 α -reductase through an in silico approach on 5 β -reductase x-ray structure
    Paolo Governa, Daniela Giachetti, Marco Biagi, Fabrizio Manetti, Luca De Vico · 2016 · PeerJ
26. Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets
    Jamal Shamsara · 2018 · International Journal of Medicinal Chemistry
27. Pharmacophore-based virtual screening for identification of potential selective inhibitors of human histone deacetylase 6
    Abdullahi İbrahim Uba, Kemal Yelekçi · 2018 · Computational Biology and Chemistry
28. Neural networks for protein structure and function prediction and dynamic analysis
    Yuko Tsuchiya, Kentaro Tomii · 2020 · Biophysical Reviews
29. E-pharmacophore based virtual screening for identification of dual specific PDE5A and PDE3A inhibitors as potential leads against cardiovascular diseases
    Arooma Maryam, Rana Rehan Khalid, Abdul Rauf Siddiqi, Abdulilah Ece · 2020 · Journal of Biomolecular Structure and Dynamics
30. Identification of promising compounds from curry tree with cyclooxygenase inhibitory potential using a combination of machine learning, molecular docking, dynamics simulations and binding free energy calculations
    Pujan N. Pandya, Sivakumar Prasanth Kumar, Kinjal P. Bhadresha, Chirag Patel, Saumya Patel, Rakesh Rawal, Archana Mankad · 2020 · Molecular Simulation
31. SAMPL4 & DOCK3.7: lessons for automated docking procedures
    Ryan G. Coleman, Teague Sterling, Dahlia R. Weiss · 2014 · Journal of Computer-Aided Molecular Design
32. In Silico Screening Identifies a Novel Potential PARP1 Inhibitor Targeting Synthetic Lethality in Cancer Treatment
    Jian Li, Nan Zhou, Peiling Cai, Jinku Bao · 2016 · International Journal of Molecular Sciences
33. WaterKit: Thermodynamic Profiling of Protein Hydration Sites
    Jérôme Eberhardt, Stefano Forli · 2023 · Journal of Chemical Theory and Computation
34. Computational drug design in the artificial intelligence era: A systematic review of molecular representations, generative architectures, and performance assessment
    Karim Abbasi, Parvin Razzaghi, Ali Gharizadeh, Amin Ghareyazi, Abbas Dehnad, Hamid Reza Rabiee, Mohammad R. K. Mofrad · 2025 · Pharmacological Reviews
35. Functional Validation of Virtual Screening for Novel Agents with General Anesthetic Action at Ligand-Gated Ion Channels
    Stephanie Andrea Heusser, Rebecca J. Howard, Cecilia M. Borghese, Madeline A. Cullins, Torben Broemstrup, Ui S. Lee, Erik R. Lindahl, Jens Carlsson, Robert Adron Harris · 2013 · Molecular Pharmacology
36. Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets
    Renata Rachide Nunes, Marina dos Santos Costa, Bianca dos Reis Santos, Amanda Luisa da Fonseca, Lorena Sales Ferreira, Rafael César Russo Chagas, Alisson Marques da Silva, Fernando de Pilla Varotti, Alex Gutterres Taranto · 2016 · Memórias do Instituto Oswaldo Cruz
37. SPOT-ligand 2: improving structure-based virtual screening by binding-homology search on an expanded structural template library
    Thomas Litfin, Yaoqi Zhou, Yuedong Yang · 2017 · Bioinformatics
38. Identification and characterization of a novel chemotype for human TLR8 inhibitors
    Dora Šribar, Maria Grabowski, Manuela S. Murgueitio, Marcel Bermúdez, Günther Weindl, Gerhard Wolber · 2019 · European Journal of Medicinal Chemistry
39. Identification of novel natural drug candidates against BRAF mutated carcinoma; An integrative in-silico structure-based pharmacophore modeling and virtual screening process
    Firoz A. Dain Md Opo, Ahad Amer Alsaiari, Mohammad Habibur Rahman Molla, Md Afsar Ahmed Sumon, Khaled A. Yaghmour, Foysal Ahammad, Farhan Mohammad, Jesús Simal‐Gándara · 2022 · Frontiers in Chemistry
40. Pharmacophore-based virtual screening approaches to identify novel molecular candidates against EGFR through comprehensive computational approaches and in-vitro studies
    Firoz A. Dain Md Opo, Mohammed Moulay, Ali Zari, Afnan Alqaderi, Saleh Alkarim, Talal A. Zari, Mohiuddin Ahmed Bhuiyan, Maged Mostafa Mahmoud, Fadwa Aljoud, Mohd Suhail et al. · 2022 · Frontiers in Pharmacology
41. Inhibiting Leishmania donovani Sterol Methyltransferase to Identify Lead Compounds Using Molecular Modelling
    Patrick Opare Sakyi, Samuel K. Kwofie, Julius King Kwame Tuekpe, Theresa Manful Gwira, Emmanuel Broni, Whelton A. Miller, Michael D. Wilson, Richard Kwamla Amewu · 2023 · Pharmaceuticals
42. GPCRLigNet: rapid screening for GPCR active ligands using machine learning
    Jacob M. Remington, Kyle T. McKay, Noah B Beckage, Jonathon B. Ferrell, Severin T. Schneebeli, Jianing Li · 2023 · Journal of Computer-Aided Molecular Design
43. UFSRAT: Ultra-Fast Shape Recognition with Atom Types –The Discovery of Novel Bioactive Small Molecular Scaffolds for FKBP12 and 11βHSD1
    Steven Shave, Elizabeth A. Blackburn, Jillian Adie, Douglas R. Houston, Manfred Auer, Scott Peter Webster, Paul Taylor, Malcolm D. Walkinshaw · 2015 · PLoS ONE
44. Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations
    Marcus Wieder, Ugo Perricone, Thomas Seidel, Stefan Boresch, Thierry Langer · 2016 · Monatshefte für Chemie - Chemical Monthly
45. Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology: Algorithms and Software Tools
    Arabnia R. Hamid, Quoc Nam Tran · 2015
46. Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors
    Luminita Crisan, Sorin I. Avram, Liliana M. Pacureanu · 2017 · Molecular Diversity
47. Optimizing TRPM4 inhibitors in the MHFP6 chemical space
    Clémence Delalande, Mahendra Awale, Matthias Rubin, Daniel Probst, Lijo Cherian Ozhathil, Jürg Gertsch, Hugues Abriel, Jean‐Louis Reymond · 2019 · European Journal of Medicinal Chemistry
48. Diarylthiazole and diarylimidazole selective COX-1 inhibitor analysis through pharmacophore modeling, virtual screening, and DFT-based approaches
    Luminita Crisan, Ana Borota, Alina Bora, Liliana M. Pacureanu · 2019 · Structural Chemistry
49. Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics Simulations
    Felipe Rocha da Silva Santos, William Gustavo Lima, Eduardo Habib Bechelane Maia, Letícia Cristina de Assis, Danilo Davyt, Alex Gutterres Taranto, Jaqueline Maria Siqueira Ferreira · 2020 · Journal of Chemical Information and Modeling
50. Anticoagulant activity screening of an in-house database of natural compounds for discovering novel selective factor Xa inhibitors; a combined in silico and in vitro approach
    Reham S. Ibrahim, Rahma SR. Mahrous, Hoda M. Fathy, Abdallah A. Omar, Rasha M. Abu El-Khair · 2020 · Medicinal Chemistry Research
51. Virtual screening of potentially endocrine-disrupting chemicals against nuclear receptors and its application to identify PPARγ-bound fatty acids
    Chaitanya Kumar Jaladanki, Yang He, Li Na Zhao, Sebastian Maurer‐Stroh, Lit‐Hsin Loo, Haiwei Song, Hao Fan · 2020 · Archives of Toxicology
52. Ligand-based virtual screening interface between PyMOL and LiSiCA
    Athira Dilip, Samo Lešnik, Tanja Štular, Dušanka Janežič, Janez Konc · 2016 · Journal of Cheminformatics
53. OptiPharm: An evolutionary algorithm to compare shape similarity
    Savíns Puertas Martín, Juana L. Redondo, Pilar M. Ortigosa, Horacio Pérez‐Sánchez · 2019 · Scientific Reports
54. Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design
    Peter R. Curran, Chris J. Radoux, Mihaela D. Smilova, Richard A. Sykes, Alícia P. Higueruelo, Anthony R Bradley, Brian D. Marsden, David R. Spring, Tom L. Blundell, Andrew R. Leach et al. · 2020 · Journal of Chemical Information and Modeling
55. Virtual fragment screening for DNA repair inhibitors in vast chemical space
    Andreas Luttens, Duc Duy Vo, Emma Rose Scaletti, Elisée Wiita, Ingrid Almlöf, Olov A. Wallner, Jonathan R. Davies, Sara Persson Košenina, Liuzhen Meng, Maeve Long et al. · 2025 · Nature Communications
56. Chemical space visual navigation in the era of deep learning and Big Data
    Sergey Sosnin · 2025 · Drug Discovery Today
57. An AI-assisted fluorescence microscopic system for screening mitophagy inducers by simultaneous analysis of mitophagic intermediates
    Yicheng Wang, Pengfei Song, Heqing Zhou, Pengwei Wang, Yan Li, Zhiyong Shao, Lu Wang, Yan You, Zuhai Lei, Jinhua Yu et al. · 2025 · Nature Communications
58. A benchmarking study on virtual ligand screening against homology models of human GPCRs
    Victor Lim, Weina Du, Yu Chen, Hao Fan · 2018 · Proteins Structure Function and Bioinformatics
59. Indole-Containing Phytoalexin-Based Bioisosteres as Antifungals: In Vitro and In Silico Evaluation against Fusarium oxysporum
    Andrea Angarita-Rodríguez, Diego Quiroga, Ericsson David Coy-Barrera · 2019 · Molecules
60. Convolutional Neural Network-based Virtual Screening
    Wenying Shan, Xuanyi Li, Hequan Yao, Kejiang Lin · 2020 · Current Medicinal Chemistry
61. Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor
    Maninder Singh, Jyotika Rajawat, Jitendra Kuldeep, Nidhi Shukla, Durga Prasad Mishra, Mohammad Imran Siddiqi · 2021 · Journal of Biomolecular Structure and Dynamics
62. Design, Synthesis, In Silico and In Vitro Studies for New Nitric Oxide-Releasing Indomethacin Derivatives with 1,3,4-Oxadiazole-2-thiol Scaffold
    Alexandru Sava, Frédéric Buron, Sylvain Routier, Alina Diana Panainte, Nela Bibire, Sandra Madalina Constantin, Florentina Lupaşcu, Alin Focșa, Lenuţa Profire · 2021 · International Journal of Molecular Sciences
63. Machine-Learning Guided Discovery of Bioactive Inhibitors of PD1-PDL1 Interaction
    Sachin P. Patil, Elena Fattakhova, Jeremy Hofer, Michael Oravic, Autumn Bender, Jason Brearey, Daniel Parker, Madison Radnoff, Zackary Smith · 2022 · Pharmaceuticals
64. Discovery of novel flavonoid derivatives as potential dual inhibitors against α-glucosidase and α-amylase: virtual screening, synthesis, and biological evaluation
    Tan Thanh Mai, Minh-Hoang Phan, Thao Thi Thai, Thua-Phong Lam, Nghia Vo-Trong Lai, Thanh-Thao Nguyen, Thuy-Viet-Phuong Nguyen, Cam-Van Thi Vo, Khac‐Minh Thai, Thanh‐Dao Tran · 2023 · Molecular Diversity
65. DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking
    Trent E. Balius, Yu-Hong Tan, Mayukh Chakrabarti · 2023 · Journal of Computational Chemistry
66. 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
67. HyperPCM: Robust Task-Conditioned Modeling of Drug–Target Interactions
    Emma Svensson, Pieter-Jan Hoedt, Sepp Hochreiter, Günter Klambauer · 2024 · Journal of Chemical Information and Modeling
68. Discovery of Novel Aldose Reductase Inhibitors via the Integration of Ligand-Based and Structure-Based Virtual Screening with Experimental Validation
    Muhammad Yasir, Jin‐Young Park, Wanjoo Chun · 2024 · ACS Omega
69. A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures
    Noah B. Herrington, Yan Chak Li, David F. Stein, Gaurav Shankar Pandey, Avner Schlessinger · 2024 · PLoS Computational Biology
70. Determination of ligand position in aspartic proteases by correlating tanimoto coefficient and binding affinity with root mean square deviation
    Sandra Megantara, Maria Immaculata Iwo, Jutti Levita, Slamet Ibrahim · 2016 · Journal of Applied Pharmaceutical Science
71. Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015
    Inna Slynko, Franck Da Silva, Guillaume Bret, Didier Rognan · 2016 · Journal of Computer-Aided Molecular Design
72. ENRI: A tool for selecting structure‐based virtual screening target conformations
    Rahmad Akbar, Siti Azma Jusoh, Rommie E. Amaro, Volkhard Helms · 2016 · Chemical Biology & Drug Design
73. Development and Validation of a Computational Model Ensemble for the Early Detection of BCRP/ABCG2 Substrates during the Drug Design Stage
    Melisa E. Gantner, Roxana Noemí Peroni, Juan Francisco Morales, María L. Villalba, María Esperanza Ruiz, Alan Talevi · 2017 · Journal of Chemical Information and Modeling
74. Searching for potential mTOR inhibitors: Ligand-based drug design, docking and molecular dynamics studies of rapamycin binding site
    Roger Kist, Luís Fernando Saraiva Macedo Timmers, Rafael Andrade Caceres · 2017 · Journal of Molecular Graphics and Modelling
75. An in silico pharmacological approach toward the discovery of potent inhibitors to combat drug resistance HIV‐1 protease variants
    Chirasmita Nayak, Ishwar Chandra, Sanjeev Kumar Singh · 2018 · Journal of Cellular Biochemistry
76. mkgridXf: Consistent Identification of Plausible Binding Sites Despite the Elusive Nature of Cavities and Grooves in Protein Dynamics
    Damien Monet, Nathan Desdouits, Michaël Nilges, Arnaud Blondel · 2019 · Journal of Chemical Information and Modeling
77. Comparative Docking to Distinct G Protein–Coupled Receptor Conformations Exclusively Yields Ligands with Agonist Efficacy
    Magdalena M. Scharf, Moritz Bünemann, Jillian G. Baker, Peter Kolb · 2019 · Molecular Pharmacology
78. Pharmacophore-Based Design of New Chemical Scaffolds as Translational Readthrough-Inducing Drugs (TRIDs)
    Marco Tutone, Ivana Pibiri, Riccardo Perriera, Ambra Campofelice, Giulia Culletta, Raffaella Melfi, Andrea Pace, Anna Maria Almerico, Laura Lentini · 2020 · ACS Medicinal Chemistry Letters
79. Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design
    Yoon Hyeun Oum, Steven A. Kell, Younghyoun Yoon, Zhongxing Liang, Pieter B. Burger, Hyunsuk Shim · 2020 · European Journal of Medicinal Chemistry
80. Ensembling machine learning models to boost molecular affinity prediction
    Maksym Druchok, Dzvenymyra Yarish, Sofiya Garkot, Tymofii Yu. Nikolaienko, Oleksandr Gurbych · 2021 · Computational Biology and Chemistry
81. Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Diseases
    Guilherme Martins Silva, Rosivaldo S. Borges, Kelton L. B. Santos, Leonardo Bruno Federico, Isaque Antônio Galindo Francischini, Suzane Quintana Gomes, Mariana Pegrucci Barcelos, Raí C. Silva, Cleydson B. R. Santos, Carlos Henrique Tomich de Paula da Silva · 2021 · International Journal of Molecular Sciences
82. Deep Learning in Structure-Based Drug Design
    Andrew Anighoro · 2021 · Methods in molecular biology
83. ProBiS-Fold Approach for Annotation of Human Structures from the AlphaFold Database with No Corresponding Structure in the PDB to Discover New Druggable Binding Sites
    Janez Konc, Dušanka Janežič · 2022 · Journal of Chemical Information and Modeling
84. Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking
    Claas Strecker, Bernd Meyer · 2018 · Journal of Chemical Information and Modeling
85. Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
    Yadu Babuji, Ben J. Blaiszik, Tom Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Ian T Foster, Zhi Hong, Shantenu Jha, Zhuozhao Li et al. · 2020 · arXiv (Cornell University)
86. On the Difficulty to Rescore Hits from Ultralarge Docking Screens
    François Sindt, Guillaume Bret, Didier Rognan · 2025 · Journal of Chemical Information and Modeling
87. ColdstartCPI: Induced-fit theory-guided DTI predictive model with improved generalization performance
    Qichang Zhao, Haochen Zhao, Linyuan Guo, Kai Zheng, Yajie Li, Qiao Ling, Jing Ping Tang, Yaohang Li, Jianxin Wang · 2025 · Nature Communications
88. Exploring Novel N -Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach
    Ruqaiya Khalil, Sajda Ashraf, Asaad Khalid, Zaheer Ul‐Haq · 2019 · ACS Omega
89. Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement
    Viet‐Khoa Tran‐Nguyen, Didier Rognan · 2020 · International Journal of Molecular Sciences
90. A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing
    Alejandro Cabrera‐Andrade, Andrés López‐Cortés, Gabriela Jaramillo-Koupermann, Humberto González‐Díaz, Alejandro Pazos, Cristian Robert Munteanu, Yunierkis Pérez‐Castillo, Eduardo Tejera · 2020 · Pharmaceuticals
91. Design, synthesis and biological evaluation of 2-substituted-6-[(4-substituted-1-piperidyl)methyl]-1H-benzimidazoles as inhibitors of ebola virus infection
    Maxime Bessières, Elżbieta Plebanek, Payel Chatterjee, Punya Shrivastava-Ranjan, Mike Flint, Christina F. Spiropoulou, Dawid Warszycki, Andrzej Jacek Bojarski, Vincent Roy, Luigi André Agrofoglio · 2021 · European Journal of Medicinal Chemistry
92. Molecular modelling and de novo fragment-based design of potential inhibitors of beta-tubulin gene of Necator americanus from natural products
    Odame Agyapong, Seth O. Asiedu, Samuel K. Kwofie, Whelton A. Miller, Christian S. Parry, Robert Adjetey Sowah, Michael D. Wilson · 2021 · Informatics in Medicine Unlocked
93. Discovery of novel TrkA allosteric inhibitors: Structure-based virtual screening, biological evaluation and preliminary SAR studies
    Jing Guo, Shuang Xiang, Jie Wang, Yang Zhou, Zuqin Wang, Zhang Zhang, Ke Ding, Xiaoyun Lu · 2021 · European Journal of Medicinal Chemistry
94. A machine learning-based virtual screening for natural compounds capable of inhibiting the HIV-1 integrase
    Lucas de Almeida Machado, Eduardo Krempser, Ana Carolina Ramos Guimarães · 2022 · Frontiers in Drug Discovery
95. Dual inhibition of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) by resveratrol derivatives in cancer therapy: in silico approach
    Sayali Doiphode, Kiran Bharat Lokhande, Payel Ghosh, K. Venkateswara Swamy, Shuchi Nagar · 2022 · Journal of Biomolecular Structure and Dynamics
96. Describing inhibitor specificity for the amino acid transporter LAT1 from metainference simulations
    Hutchinson, Keino, Silva, Dina Buitrago, Bohlke, Joshua, Clausen, Chase, Thomas, Allen A., Bonomi, Massimiliano, Schlessinger, Avner · 2022 · Biophysical Journal
97. In silico and in vitro studies of potential inhibitors against Dengue viral protein NS5 Methyl Transferase from Ginseng and Notoginseng
    Viwan Jarerattanachat, Chompunuch Boonarkart, Supa Hannongbua, Prasert Auewarakul, Ruchuta Ardkhean · 2022 · Journal of Traditional and Complementary Medicine
98. Chemical Space Virtual Screening against Hard-to-Drug RNA Methyltransferases DNMT2 and NSUN6
    Robert A. Zimmermann, Tim R. Fischer, Marvin Schwickert, Zarina Nidoieva, Tanja Schirmeister, Christian Kersten · 2023 · International Journal of Molecular Sciences
99. LS-MolGen: Ligand-and-Structure Dual-Driven Deep Reinforcement Learning for Target-Specific Molecular Generation Improves Binding Affinity and Novelty
    Song Li, Chao Hu, Song Ke, Chenxing Yang, Jun shuo Chen, Yi Xiong, Hao Liu, Liang Hong · 2023 · Journal of Chemical Information and Modeling
100. Perspectives on current approaches to virtual screening in drug discovery
     Ingo Muegge, Jörg Bentzien, Yunhui Ge · 2024 · Expert Opinion on Drug Discovery