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

Cited by (1,002)

Items 901–1,000 of 1,002

1. Identification of new NIK inhibitors by discriminatory analysis‐based molecular docking and biological evaluation
   Gang Cheng, Xiao‐Bing Mei, Youyou Yan, Jing Chen, Bo Zhang, Jia Xuan Li, Xiaowu Dong, Nengming Lin, Yubo Zhou · 2019 · Archiv der Pharmazie
2. Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity In Vivo
   Manuel A. Llanos, Nicolás Enrique, María Laura Sbaraglini, Federico Mariano Garofalo, Alan Talevi, Luciana Gavernet, Pedro Martín · 2022 · Journal of Chemical Information and Modeling
3. PhIN: A Protein Pharmacology Interaction Network Database
   Zhenhua Wang, J Li, R Dang, L Liang, Jianping Lin · 2015 · CPT Pharmacometrics & Systems Pharmacology
4. Biological Activity of Sporolides A and B from Salinispora tropica: in silico Target Prediction Using Ligand‐Based Pharmacophore Mapping and in vitro activity Validation on HIV ‐1 Reverse Transcriptase
   Dinesh Kumar Kesavan, Vasudevan Aparna, Kantilal Z. Madhuri, Waheeta Hopper · 2013 · Chemical Biology & Drug Design
5. Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening
   Eelke Bart Lenselink, Willem Jespers, Herman van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen · 2016 · Journal of Chemical Information and Modeling
6. Chemical Similarity Networks for Drug Discovery
   Yu‐Chen Lo, Jorge Z. Torres · 2016 · InTech eBooks
7. Identification of cisapride as new inhibitor of putrescine uptake in Trypanosoma cruzi by combined ligand- and structure-based virtual screening
   Roque Carlos Dietrich, Lucas N. Alberca, María D. Ruiz, Pablo H. Palestro, Carolina Carrillo, Alan Talevi, Luciana Gavernet · 2018 · European Journal of Medicinal Chemistry
8. Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework
   Matthew P. Seddon, David A. Cosgrove, Martin J. Packer, Valerie J. Gillet · 2018 · Journal of Chemical Information and Modeling
9. Virtual Screening of Antibacterial Compounds By Similarity Search of Enoyl-ACP Reductase (FabI) Inhibitors
   Leonardo Rander Asse, Thales Kronenberger, Mateus Sá Magalhães Serafim, Yamara Viana Sousa, Isabella Drumond Franco, Marília Valli, Vanderlan da Silva Bolzani, Gustavo Claro Monteiro, João Lucas Bruno Prates, Erna Geessien Kroon et al. · 2019 · Future Medicinal Chemistry
10. Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors
    Kriti Kashyap, Rita Kakkar · 2020 · Computers in Biology and Medicine
11. LEADS-FRAG: A Benchmark Data Set for Assessment of Fragment Docking Performance
    Laura Chachulski, Björn Windshügel · 2020 · Journal of Chemical Information and Modeling
12. Ligand- and receptor-based docking with LiBELa
    Heloisa dos Santos Muniz, Alessandro Silva Nascimento · 2015 · Journal of Computer-Aided Molecular Design
13. <scp>PrePCI</scp> : A structure‐ and chemical similarity‐informed database of predicted protein compound interactions
    Trudeau, Stephen J., Hwang, Howook, Mathur, Deepika, Begum, Kamrun, Petrey, Donald, Murray, Diana, Honig, Barry · 2023 · Protein Science
14. TopMT-GAN: a 3D topology-driven generative model for efficient and diverse structure-based ligand design
    Shen Wang, Tong Lin, Tianyi Peng, Enming Xing, Sijie Chen, Levent Burak Kara, Xiaolin Cheng · 2025 · Chemical Science
15. Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)
    Paul Eisenhuth, Fabian Ließmann, Rocco Moretti, Jens Meiler · 2025 · Communications Chemistry
16. Evaluation of 11 Scoring Functions Performance on Matrix Metalloproteinases
    Jamal Shamsara · 2014 · International Journal of Medicinal Chemistry
17. Comparing molecular dynamics-derived pharmacophore models with docking: A study on CDK-2 inhibitors
    Giulia Culletta, Anna Maria Almerico, Marco Tutone · 2020 · Chemical Data Collections
18. In silico insights into potential gut microbial modulation of NAD+ metabolism and longevity
    Rahagir Salekeen, Md. Hasanul Banna Siam, Dilara Islam Sharif, Michael S. Lustgarten, Md Morsaline Billah, Kazi Mohammed Didarul Islam · 2021 · Journal of Biochemical and Molecular Toxicology
19. Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs
    Kedan He · 2022 · Journal of Cheminformatics
20. Identification of Potential Cytochrome P450 3A5 Inhibitors: An Extensive Virtual Screening through Molecular Docking, Negative Image-Based Screening, Machine Learning and Molecular Dynamics Simulation Studies
    Md Ataul Islam, Dawood Babu Dudekula, V.P. Subramanyam Rallabandi, Sridhar Srinivasan, Sathishkumar Natarajan, Hoyong Chung, Junhyung Park · 2022 · International Journal of Molecular Sciences
21. Ligand-based pharmacophore modeling, molecular docking, and molecular dynamic studies of HMG-CoA reductase inhibitors
    Junaidin Junaidin, Dwintha Lestari, Muhammad Fariez Kurniawan, Nur Kusaira Khairul Ikram · 2022 · Informatics in Medicine Unlocked
22. Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA
    Qianqian Zhang, Jianting Han, Yongchang Zhu, Shuoyan Tan, Huanxiang Liu · 2022 · International Journal of Molecular Sciences
23. Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns
    Asma Sellami, Manon F. Réau, Matthieu Montès, Nathalie Lagarde · 2022 · Frontiers in Endocrinology
24. The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study
    Mateus Sá Magalhães Serafim, Simone Queiroz Pantaleão, Elany Barbosa da Silva, James Hobson McKerrow, Anthony John O’Donoghue, Bruno Eduardo Fernandes Mota, Káthia M. Honório, Vinícius Gonçalves Maltarollo · 2023 · Frontiers in Drug Discovery
25. Identification of selective 5-LOX and FLAP inhibitors as novel anti-inflammatory agents by ligand-based virtual screening
    Carmen Cerchia, Laura Küfner, Oliver Werz, Antonio Lavecchia · 2023 · European Journal of Medicinal Chemistry
26. Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies
    Seokhyun Moon, Wonho Zhung, Woo Youn Kim · 2024 · Wiley Interdisciplinary Reviews Computational Molecular Science
27. Enhancing De Novo Drug Design across Multiple Therapeutic Targets with CVAE Generative Models
    Virgilio Romanelli, Daniela Annunziata, Carmen Cerchia, Donato Cerciello, Francesco Piccialli, Antonio Lavecchia · 2024 · ACS Omega
28. Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of rheumatoid arthritis: Virtual screening to comprehensive in silico investigation
    Tasnia Nabi, Tanver Hasan Riyed, Akid Ornob · 2024 · PLoS ONE
29. Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation
    S. Gevorgyan, Hamlet Khachatryan, Anastasiya Shavina, Sajjad Gharaghani, H. Zakaryan · 2024 · Virology Journal
30. In silico exploration natural compounds for the discovery of novel DNMT3A inhibitors as potential therapeutic agents for acute myeloid leukemia
    Uddalak Das, Akshay Uttarkar, Jitendra Kumar, Vidya Niranjan · 2025 · In Silico Research in Biomedicine
31. PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions
    Sivakumar Prasanth Kumar · 2017 · Journal of Molecular Graphics and Modelling
32. Benchmark Study Based on 2P2IDB to Gain Insights into the Discovery of Small-Molecule PPI Inhibitors
    Zhe Wang, Yu Kang, Dan Li, Huiyong Sun, Xiaowu Dong, Xiaojun Yao, Lei Xu, Shan Chang, Youyong Li, Tingjun Hou · 2018 · The Journal of Physical Chemistry B
33. Hyphenated 3D-QSAR statistical model-drug repurposing analysis for the identification of potent neuraminidase inhibitor
    K. Rohini, Shanthi Veerappapillai · 2018 · Cell Biochemistry and Biophysics
34. Searching new structural scaffolds for BRAF inhibitors. An integrative study using theoretical and experimental techniques
    Ludmila E. Campos, Francisco M. Garibotto, Emilio Angelina, Jiří Kos, Tihomir Tomašič, Nace Zidar, D. Kikelj, Tomáš Goněc, Pavlína Marvanová, Petr Mokrý et al. · 2019 · Bioorganic Chemistry
35. Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study
    Rita Afriyie Boateng, Özlem Taştan Bishop, Thommas Mutemi Musyoka · 2020 · Malaria Journal
36. Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
    Lorenzo Casbarra, Piero Procacci · 2021 · Journal of Computer-Aided Molecular Design
37. Pharmacophore-Based Virtual Screening of Novel Competitive Inhibitors of the Neurodegenerative Disease Target Kynurenine-3-Monooxygenase
    Lizaveta Gotina, Seon Hee Seo, Chae Won Kim, Sang Min Lim, Ae Nim Pae · 2021 · Molecules
38. Augmenting Structure‐Based Design with Experimental Protein‐Ligand Interaction Data: Molecular Recognition, Interactive Visualization, and Rescoring
    Andreas Tosstorff, Jason C. Cole, Richard Bartelt, Bernd Kuhn · 2021 · ChemMedChem
39. Discovery and Validation of Lmj_04_BRCT Domain, a Novel Therapeutic Target: Identification of Candidate Drugs for Leishmaniasis
    José Peña Guerrero, Celia Fernández-Rubio, Aroia Burguete-Mikeo, Rima El-Dirany, Alfonso T. García‐Sosa, Paul Nguewa · 2021 · International Journal of Molecular Sciences
40. Proteome‐Scale Drug‐Target Interaction Predictions: Approaches and Applications
    Stephen Scott MacKinnon, Seyed Ali Madani Tonekaboni, Andreas Windemuth · 2021 · Current Protocols
41. Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets
    Vishwesh Venkatraman, T. Colligan, George Lesica, Daniel R. Olson, Jeremiah Gaiser, Conner J Copeland, T. Wheeler, Amitava Roy · 2022 · Frontiers in Pharmacology
42. Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys
    Saltuk M. Eyrilmez, Cemal Köprülüoğlu, Jan Řezáč, Pavel Hobza · 2019 · ChemPhysChem
43. No dance, no partner! A tale of receptor flexibility in docking and virtual screening
    Andrea Basciu, Lara Callea, Stefano Motta, Alexandre M. J. J. Bonvin, Laura Bonati, Attilio Vittorio Vargiu · 2022 · Annual reports in medicinal chemistry
44. Structural ensemble-based docking simulation and biophysical studies discovered new inhibitors of Hsp90 N-terminal domain
    Hyun-Hwi Kim, Ja-Shil Hyun, Joonhyeok Choi, Kwang-Eun Choi, Jun‐Goo Jee, Sung Jean Park · 2018 · Scientific Reports
45. Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics
    Juliana Cecília de Carvalho Gallo, Larissa de Mattos Oliveira, Janay Stefany Carneiro Araújo, Isis Bugia Santana, Manoelito Coelho dos Santos · 2018 · Journal of Molecular Modeling
46. Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors
    Larissa de Mattos Oliveira, Janay Stefany Carneiro Araújo, David Bacelar Costa, Isis Bugia Santana, Angelo Amâncio Duarte, Franco Henrique Andrade Leite, Raquel Guimarães Benevides, Manoelito Coelho dos Santos · 2018 · Journal of Molecular Modeling
47. Molecular Informatics Studies of the Iron-Dependent Regulator (ideR) Reveal Potential Novel Anti-Mycobacterium ulcerans Natural Product-Derived Compounds
    Samuel K. Kwofie, Kweku S. Enninful, Jaleel A. Yussif, Lina Agyekumwaa Asante, Mavis Adjei, Kwabena Kan‐Dapaah, Elvis Kwason Tiburu, Wilhelmina A. Mensah, Whelton A. Miller, Lydia Mosi et al. · 2019 · Molecules
48. Structure-aware generation of drug-like molecules
    Pavol Drotár, Arian R. Jamasb, Ben Day, Cătălina Cangea, Píetro Lió · 2021 · arXiv (Cornell University)
49. Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases
    Jinung Song, Junsu Ha, Juyong Lee, Junsu Ko, Woong‐Hee Shin · 2024 · Scientific Reports
50. Enhancing MM /P(G) BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations
    Lina Dong, Pengfei Li, Binju Wang · 2025 · Journal of Computational Chemistry
51. Decrypting a cryptic allosteric pocket in H. pylori glutamate racemase
    Pratik Rajesh Chheda, G.T. Cooling, Sondra F. Dean, Jonah Propp, Kathryn F. Hobbs, M. Ashley Spies · 2021 · Communications Chemistry
52. Identification of multi-target anti-cancer agents from TCM formula by in silico prediction and in vitro validation
    Bao-Yue Zhang, Yi-Fu Zheng, Jun Zhao, De Kang, Zhe Wang, Lvjie Xu, Ai-Lin Liu, Guanhua Du · 2022 · Chinese Journal of Natural Medicines
53. Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization
    Jean‐Louis Reymond · 2022 · CHIMIA International Journal for Chemistry
54. Exploration of a Large Virtual Chemical Space: Identification of Potent Inhibitors of Lactate Dehydrogenase-A against Pancreatic Cancer
    Horrick Sharma, Pragya Sharma, Uzziah S. Urquiza, Lerin R. Luckett‐Chastain, Michael A. Ihnat · 2023 · Journal of Chemical Information and Modeling
55. Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro
    Santiago Ruatta, Denis N. Prada Gori, Martín Fló, Franca Lorenzelli, Karen Perelmuter, Lucas N. Alberca, Carolina L. Bellera, Andrea Medeiros, Gloria Virginia López, Mariana Ingold et al. · 2023 · Frontiers in Pharmacology
56. A novel in silico scaffold-hopping method for drug repositioning in rare and intractable diseases
    Mao Tanabe, Ryuichi Sakate, Jun Nakabayashi, Kyosuke Tsumura, Shino Ohira, Kaoru Iwato, Tomonori Kimura · 2023 · Scientific Reports
57. Optimization of virtual screening against phosphoinositide 3-kinase delta: Integration of common feature pharmacophore and multicomplex-based molecular docking
    Jingyu Zhu, Huiqin Meng, Xintong Li, Lei Jia, Lei Xu, Yanfei Cai, Yun Chen, Jian Jin, Yu Li · 2024 · Computational Biology and Chemistry
58. Unlocking Precision Docking for Metalloproteins
    Camila Mara Clemente, Juan M. Prieto, Marcelo Adrian Marti · 2024 · Journal of Chemical Information and Modeling
59. ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery
    Jochem Nelen, Miguel Carmena‐Bargueño, Carlos Martínez-Cortés, Alejandro Rodríguez Martínez, José Manuel Villalgordo-Soto, Horacio Pérez‐Sánchez · 2024 · Journal of Chemical Information and Modeling
60. Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease
    Bharti Devi, Kailash Jangid, Naveen Kumar, Vinay Kumar, Vinod Kumar · 2024 · Molecular Diversity
61. Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios
    Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry H. Y. Tong, Liwei Liu, Xiaozhe Wan, Huanxiang Liu, Tingjun Hou et al. · 2024 · Journal of Chemical Information and Modeling
62. Identification of novel GSPT1 degraders by virtual screening and bioassay
    Shuqun Zhang, Shiyun Nie, Guangchao Ma, Meiling Shen, Lingmei Kong, Zhili Zuo, Yan Li · 2024 · European Journal of Medicinal Chemistry
63. Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)
    Vishwesh Venkatraman, Jeremiah Gaiser, Daphne Demekas, Amitava Roy, Rui Xiong, Travis J. Wheeler · 2024 · Pharmaceuticals
64. Integrative Machine Learning, Virtual Screening, and Molecular Modeling for BacA-Targeted Anti-Biofilm Drug Discovery Against Staphylococcal Infections
    Ahmad Almatroudi · 2024 · Crystals
65. Structure-based discovery of positive allosteric modulators of the A 1 adenosine receptor
    Anh T. N. Nguyen, Nicolas Panel, Duc Duy Vo, Bui San Thai, Ling Yeong Chia, Cam Sinh Lu, Shane D. Hellyer, Monica Langiu, Manuela Jörg, Karen J. Gregory et al. · 2025 · Proceedings of the National Academy of Sciences
66. Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds
    Yanmin Zhang, Yu Jiao, Xiao Xiong, Haichun Liu, Ting Ran, Jinxing Xu, Shuai Lü, Anyang Xu, Jing Pan, Xin Qiao et al. · 2015 · Molecular Diversity
67. Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase
    Florentinus Dika Octa Riswanto, Maywan Hariono, Sri Hartati Yuliani, Enade Perdana Istyastono · 2017 · INDONESIAN JOURNAL OF PHARMACY
68. A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening
    Maritza Hernandez, Guo Liang Gan, Kirby Linvill, Carl Dukatz, Jun Feng, Govinda Bhisetti · 2019 · Journal of Chemical Information and Modeling
69. Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity
    André Fischer, Martin Smieško · 2020 · International Journal of Molecular Sciences
70. Improved method of structure-based virtual screening based on ensemble learning
    Jin Li, Weichao Liu, Yongping Song, JiYi Xia · 2020 · RSC Advances
71. Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease Inhibitors
    Szymon Pach, Tim Sarter, Rafe Yousef, David Schaller, Silke Bergemann, Christoph Arkona, Jörg Rademann, Christoph Nitsche, Gerhard Wolber · 2020 · ACS Medicinal Chemistry Letters
72. Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench dataset
    Mei Qian Yau, Abigail L. Emtage, Jason Siau Ee Loo · 2020 · Journal of Computer-Aided Molecular Design
73. Artificial Intelligence Applied to the Rapid Identification of New Antimalarial Candidates with Dual‐Stage Activity
    Marília N. N. Lima, Joyce Villa Verde Bastos Borba, Gustavo Capatti Cassiano, Melina Mottin, Sabrina Silva Mendonça, Arthur C. Silva, Kaira Cristina Peralis Tomaz, Juliana Calit, Daniel Y. Bargieri, Fábio Trindade Maranhão Costa et al. · 2020 · ChemMedChem
74. EDock‐ML: A web server for using ensemble docking with machine learning to aid drug discovery
    Tanay Chandak, Chung F. Wong · 2021 · Protein Science
75. A primer on applying AI synergistically with domain expertise to oncology
    Jason Kim, Rebecca L. Kusko, Benjamin J. Zeskind, Jenny Zhang, Renan Escalante-Chong · 2021 · Biochimica et Biophysica Acta (BBA) - Reviews on Cancer
76. SPP-CPI: Predicting Compound–Protein Interactions Based On Neural Networks
    Ying Qian, Xuelian Li, Qian Zhang, Jiongmin Zhang · 2021 · IEEE Transactions on Computational Biology and Bioinformatics
77. Ligand-Based Virtual Screening Based on the Graph Edit Distance
    Elena Rica, Susana Álvarez, Francesc Serratosa · 2021 · International Journal of Molecular Sciences
78. AI in 3D compound design
    Thomas E. Hadfield, Charlotte Mary Deane · 2022 · Current Opinion in Structural Biology
79. ProBiS-Dock: A Hybrid Multitemplate Homology Flexible Docking Algorithm Enabled by Protein Binding Site Comparison
    Janez Konc, Samo Lešnik, Blaž Škrlj, Matej Sova, Matic Proj, Damijan Knez, Stanislav Gobec, Dušanka Janežič · 2022 · Journal of Chemical Information and Modeling
80. PharmRF : A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments
    Sivakumar Prasanth Kumar, Nandan Dixit, Chirag Patel, Rakesh Rawal, Himanshu Pandya · 2022 · Journal of Computational Chemistry
81. ELIXIR-A: An Interactive Visualization Tool for Multi-Target Pharmacophore Refinement
    Haoqi Wang, Nirmitee Mulgaonkar, Lisa M. Pérez, Sandun Fernando · 2022 · ACS Omega
82. An efficient multistep ligand-based virtual screening approach for GPR40 agonists
    Sihui Yao, Tao Lu, Zifan Zhou, Haichun Liu, Haoliang Yuan, Ting Ran, Shuai Lü, Yanmin Zhang, Zhipeng Ke, Jinxing Xu et al. · 2013 · Molecular Diversity
83. Enrichment Assessment of Multiple Virtual Screening Strategies for Toll‐Like Receptor 8 Agonists Based on a Maximal Unbiased Benchmarking Data Set
    Fen Pei, Hongwei Jin, Xin Zhou, Jie Xia, Lidan Sun, Zhenming Liu, Liangren Zhang · 2015 · Chemical Biology & Drug Design
84. A systematic approach to prioritize drug targets using machine learning, a molecular descriptor-based classification model, and high-throughput screening of plant derived molecules: a case study in oral cancer
    Vinay Randhawa, Anil Kumar Singh, Vishal Acharya · 2015 · Molecular BioSystems
85. Substrate specificity of the phenolic acid decarboxylase from Lactobacillus plantarum and related bacteria analyzed by molecular dynamics and docking
    José Carlos Parada-Fabián, Humberto Hernández‐Sánchez, Alfonso Méndez-Tenorio · 2018 · Journal of Plant Biochemistry and Biotechnology
86. Ligand discrimination during virtual screening of the CB1 cannabinoid receptor crystal structures following cross-docking and microsecond molecular dynamics simulations
    Jason Siau Ee Loo, Abigail L. Emtage, Lahari Murali, Sze Siew Lee, Alvina L. W. Kueh, S P H Alexander · 2019 · RSC Advances
87. Reverse screening approach to identify potential anti-cancer targets of dipyridamole.
    Shumin Ge, Dongling Zhan, Shuhua Zhang, Liqiang Song, Weiwei Han · 2016 · PubMed Central
88. The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study
    Zoltán Orgován, György G. Ferenczy, György Miklós Keserű · 2019 · Journal of Computer-Aided Molecular Design
89. Development and Strategies of CDK4/6 Inhibitors
    Pingping Chen, Yinqiu Xu, Xuanyi Li, Hequan Yao, Kejiang Lin · 2019 · Future Medicinal Chemistry
90. Molecular docking-aided identification of small molecule inhibitors targeting β-catenin-TCF4 interaction
    Joo-Leng Low, Weina Du, Tenzin Gocha, Gokce Oguz, Xiaoqian Zhang, Ming Chen, Srdan Masirevic, Daniel Yim, Iain Bee Huat Tan, Adaikalavan Ramasamy et al. · 2021 · iScience
91. Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides
    Alzbeta Tuerkova, Orsolya Ungvári, Réka Laczkó-Rigó, Erzsébet Mernyák, Gergely Szakács, Csilla Özvegy‐Laczka, Barbara Zdrazil · 2021 · Journal of Chemical Information and Modeling
92. Discovery of a Non-Nucleoside SETD2 Methyltransferase Inhibitor against Acute Myeloid Leukemia
    Dávid Bajusz, Zsolt Bognár, Jessica Ebner, Florian Grebien, György Miklós Keserű · 2021 · International Journal of Molecular Sciences
93. In silico bioprospecting of antiviral compounds from marine fungi and mushroom for rapid development of nutraceuticals against SARS-CoV-2
    Amit Kumar Srivastav, Jyoti Jaiswal, Umesh Kumar · 2021 · Journal of Biomolecular Structure and Dynamics
94. Artificial Intelligence and Machine Learning Applications in Vaccine Development
    Ali Sarmadi, Majid Hassanzadeganroudsari, Mohsen Beikali Soltani · 2023
95. Integrative Computational Chemistry Approaches in Modern Drug Discovery: Advances in Docking, Pharmacophore Modeling, Molecular Dynamics, and Virtual Screening
    Ali Altharawi, Safar M. Alqahtani · 2026 · Pharmaceutics
96. BINARY QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS IN RETROSPECTIVE STRUCTURE-BASED VIRTUAL SCREENING CAMPAIGNS TARGETING ESTROGEN RECEPTOR ALPHA
    Enade Perdana Istyastono, Nunung Yuniarti, Maywan Hariono, Sri Hartati Yuliani, Florentinus Dika Octa Riswanto · 2017 · Asian Journal of Pharmaceutical and Clinical Research
97. Marine phycocompound screening reveals a potential source of novel senotherapeutics
    Rahagir Salekeen, Joydip Barua, Punam Rani Shaha, Kazi Mohammed Didarul Islam, Md. Emdadul Islam, Md Morsaline Billah, S. M. Mahbubur Rahman · 2021 · Journal of Biomolecular Structure and Dynamics
98. EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity
    Wenyi Zhang, Jing Huang · 2022 · Journal of Chemical Information and Modeling
99. Development, validation, and evaluation of a deep learning model to screen cyclin-dependent kinase 12 inhibitors in cancers
    Tingyu Wen, Jun Wang, Ruiqiang Lu, Shuoyan Tan, Pengyong Li, Xiaojun Yao, Huanxiang Liu, Zongbi Yi, Lixi Li, Shuning Liu et al. · 2023 · European Journal of Medicinal Chemistry
100. A virtual screening framework based on the binding site selectivity for small molecule drug discovery
     Xinhao Che, Qilei Liu, Fang Yu, Lei Zhang, Rafiqul Gani A · 2024 · Computers & Chemical Engineering