Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

Huang, Sheng-You, Grinter, Sam Z., Zou, Xiaoqin·2010·Physical Chemistry Chemical Physics

Cited by (513)

Items 301–400 of 513

  1. Evaluation of Scoring Function Performance on DNA-ligand Complexes
    Pedro Fong, Hong-Kong Wong · 2019 · The Open Medicinal Chemistry Journal
  2. Identification of Human Leukotriene A4 Hydrolase Inhibitors Using Structure-Based Pharmacophore Modeling and Molecular Docking
    Suaad Abdallah Audat, Nizar A. Al‐Shar’i, Buthina Abdallah Al-Oudat, Amanda C. Bryant-Friedrich, Mel F. Bedi, Aref Zayed, Qosay Ali Al-Balas · 2020 · Molecules
  3. Drug Discovery Paradigms: Target-Based Drug Discovery
    Chonny Herrera‐Acevedo, Camilo Perdomo‐Madrigal, José Luís, Luciana Scotti, Luciana Scotti · 2022 · Computer-aided drug discovery and design
  4. Lead identification for the K-Ras protein: virtual screening and combinatorial fragment-based approaches
    Akbar Ali Khan Pathan, Bhavana Panthi, Zahid Khan, Purushotham Reddy Koppula, Mohammad Saud Alanazi, Narasimha Reddy Parine, Mukesh Chourasia, S Sachchidanand · 2016 · OncoTargets and Therapy
  5. Scoring Functions of Protein-Ligand Interactions
    Zhiqiang Yan, Jin Wang · 2016 · Advances in medical technologies and clinical practice book series
  6. Antiviral Activity and Toxicity Prediction of Compounds Contained in Figs (Ficus carica L.) by In Silico Method
    Sophi Damayanti, Khonsa Khonsa, Tasia Amelia · 2021 · Indonesian Journal of Pharmaceutical Science and Technology
  7. AN OVERVIEW OF THE COMPUTER AIDED DRUG DESIGNING
    Shainda Laeeq, Anup Kumar Sirbaiya, Hefazat Hussain Siddiqui, Syed Mehdi, Hasan A. Zaidi, C. GORDON HEWITT D. Sc. · 2014
  8. Structure‐Based Grafting, Mutation, and Optimization of Peptide Inhibitors to Fit in the Active Pocket of Human Secreted Phospholipase A2: Find New Use of Old Peptide Agents with Anti‐Inflammatory Activity
    Chengye Zhan, Shusheng Li, Qiang Zhong, Daixing Zhou · 2014 · Chemical Biology & Drug Design
  9. Molecular modelling design, synthesis and cytotoxic evaluation of certain substituted 2-(3,4,5-triacetoxybenzoylamino)benzo[d]thiazole and 2-(galloylamino)benzo[d]thiazole derivatives having potential topoisomerase-I inhibitory activity
    Mohamed A.H. Ismail, Christophe Tratrat, Michelyne Haroun · 2012 · Journal of Enzyme Inhibition and Medicinal Chemistry
  10. The efficiency of ligand–receptor interaction information alone as new descriptors in QSAR modeling via random forest artificial neural network
    Zeinab Mozafari, Mansour Arab Chamjangali, Mozhgan Beglari, Rahele Doosti · 2020 · Chemical Biology & Drug Design
  11. Development of homology model, docking protocol and Machine-Learning based scoring functions for identification of Equus caballus’s butyrylcholinesterase inhibitors
    Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar, Gopichand Gutti, Divya Sardana, Shalini Shivhare, Ravi Bhushan Singh, Ashok Kumar, Sushil Kumar Singh · 2021 · Journal of Biomolecular Structure and Dynamics
  12. Computer Aided Drug Design
    Bhupinder Kumar, Pooja A. Chawla, Viney Chawla · 2022 · Springer eBooks
  13. VIRTUAL SCREENING STATEGIES IN DRUG DISCOVERY – A BRIEF OVERVIEW
    Phạm Minh Quân, Quoc Long Pham · 2021 · Vietnam Journal of Science and Technology/Science and Technology
  14. Potent inhibition of TGF-βsignaling pathway regulator Abl: potential therapeutics for hepatic fibrosis
    Kuifeng Wang, Yongzhi Tang, Fei Yan, Jiansheng Zhu, Ji‐Cheng Li · 2014 · Journal of Receptors and Signal Transduction
  15. Key Aspects for Achieving Hits by Virtual Screening Studies
    Leonardo Bruno Federico, Mariana Pegrucci Barcelos, Guilherme Martins Silva, Isaque Antônio Galindo Francischini, Carlton Anthony Taft, Carlos Henrique Tomich de Paula da Silva · 2021 · Engineering materials
  16. In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies
    Vassilios Myrianthopoulos, George Lambrinidis, Emmanuel Mikros · 2018 · Methods in molecular biology
  17. Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
    Yulun Wu, Mikaela Cashman, Nicholas Choma, Erica Teixeira Prates, Veronica Melesse Vergara, Manesh B. Shah, Andrew Tzer-Yeu Chen, Austin Clyde, Thomas Scott Brettin, Wibe Albert de Jong et al. · 2021 · arXiv (Cornell University)
  18. Molecular Docking and Virtual Screening to Investigate Lead Compounds for Veterinary Drug Development
    Akansha Agrwal, Neakanshika Chadha, Aman Sahu · 2025 · Springer eBooks
  19. Identification of Potential Inhibitors for Targets Involved in Dengue Fever
    Shanmugam Anusuya, C. V. Ramakrishnan, Devadasan Velmurugan, M. Michael Gromiha · 2020 · Current Topics in Medicinal Chemistry
  20. Application of In Silico and HTS Approaches to Identify Nuclear Import Inhibitors for Venezuelan Equine Encephalitis Virus Capsid Protein: A Case Study
    Sharon Shechter, David Rhys Thomas, David A. Jans · 2020 · Frontiers in Chemistry
  21. Enzyme Cascade Design: Retrosynthesis Approach
    William Finnigan, Sabine Lahja Flitsch, Lorna J. Hepworth, Nicholas John Turner · 2021 · Springer eBooks
  22. From Discovery to Production: Challenges and Novel Methodologies for Next Generation Biomanufacturing
    Wei Xie, Giulia Pedrielli · 2022 · Winter Simulation Conference
  23. Molecular dynamics study on graphene-mediated pyrazinamide drug delivery onto the pncA protein
    Nabanita Saikia, Anupam Nath Jha, Ramesh Chandra Deka · 2014 · RSC Advances
  24. Virtual screening of protein kinase C inhibitors from natural product library to modulate general anaesthetic effects
    Junhui Zhao, Chuixian Zhou · 2014 · Natural Product Research
  25. Modeling Protein Flexibility in Molecular Docking
    Chengfei Yan, Xiaoqin Zou · 2016 · Elsevier eBooks
  26. Prediction of Protein-Protein Interactions: Looking Through the Kaleidoscope
    Anna Laddach, Sun Sook Chung, Franca Fraternali · 2017 · Elsevier eBooks
  27. Docking, Scoring, and Virtual Screening in Drug Discovery
    Francesca Spyrakis, Aurijit Sarkar, Glen E. Kellogg · 2021 · Burger's Medicinal Chemistry and Drug Discovery
  28. Unveiling the Power of Computational Tools in Chiral Liquid Chromatography
    Rita Lima, Rui P. P. Neves, Pedro Alexandrino Fernandes, Artur M. S. Silva, Carla Fernandes · 2025 · Molecules
  29. GSScore: a novel Graphormer-based shell-like scoring method for protein–ligand docking
    Linyuan Guo, Jianxin Wang · 2024 · Briefings in Bioinformatics
  30. Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi
    Divyapriya Karthikeyan, Sanjit Kumar, N.S. Jayaprakash · 2025 · Chemical Physics Impact
  31. Deep reinforcement learning as an interaction agent to steer fragment-based 3D molecular generation for protein pockets
    Xudong Zhang, Jing Chao Hou, Sanqing Qu, Fan Lu, Zhixin Tian, Alois Knoll, Guang Chen, Shaorong Gao, Yanping Zhang · 2024 · Briefings in Bioinformatics
  32. Two-track virtual screening approach to identify both competitive and allosteric inhibitors of human small C-terminal domain phosphatase 1
    Hwangseo Park, Hye Seon Lee, Bonsu Ku, Sang‐Rae Lee, Seung Jun Kim · 2017 · Journal of Computer-Aided Molecular Design
  33. Rapid Identification of Inhibitors and Prediction of Ligand Selectivity for Multiple Proteins: Application to Protein Kinases
    Zhiwei Ma, Sheng‐You Huang, Fei Cheng, Xiaoqin Zou · 2021 · The Journal of Physical Chemistry B
  34. Artificial Intelligence: A New Era in Drug Discovery
    Devendra Kumar Mishra, Himani Awasthi · 2021 · Asian Journal of Pharmaceutical Research and Development
  35. Exploring the inhibitory potential of phytochemicals from Vernonia glaberrima leaves against snake venom toxins through computational simulation and experimental validation
    Amina Jega Yusuf, Aisha Iliyasu Bugaje, M. Sadiq, Mustapha Salihu, H.W. Adamu, M. Abdulrahman · 2024 · Toxicon
  36. Accounting for Intraligand Interactions in Flexible Ligand Docking with a PMF-Based Scoring Function
    A. Y. Lizunov, A. L. Gonchar, Н. И. Зайцева, Viacheslav Zosimov · 2015 · Journal of Chemical Information and Modeling
  37. Role of Molecular Docking in Computer-Aided Drug Design and Development
    Rahul Agarwal, Ashutosh Singh, Subhabrata Sen · 2016 · Advances in medical technologies and clinical practice book series
  38. Toward resistance‐compromised DHFR inhibitors part 1: Combined structure/ligand‐based virtual screenings and ADME‐Tox profiling
    Prashant Gahtori, Rahul Kumar Pandey, Vinod D. Kumar, Surajit Kumar Ghosh, Aparoop Das, Jun Moni Kalita, Supriya Sahu, Anil Prakash, Dibya Ranjan Bhattacharyya · 2016 · Journal of Chemometrics
  39. Logistic Regression Method for Ligand Discovery
    Chian Chen, Hsiuying Wang · 2019 · Journal of Computational Biology
  40. Predicting Accurate Lead Structures for Screening Molecular Libraries: A Quantum Crystallographic Approach
    Suman Kumar Mandal, Parthapratim Munshi · 2021 · Molecules
  41. Decomposition of the interaction energy of several flavonoids with Escherichia coli DNA Gyr using the SAPT (DFT) method: The relation between the interaction energy components, ligand structure, and biological activity
    Fatemeh Bamdad, Hossein Farrokhpour, Mahmud Ashrafizaadeh, Bijan Najafi · 2022 · Biochimica et Biophysica Acta (BBA) - General Subjects
  42. Implications of Molecular Docking Assay for Bioremediation
    Zarrin Basharat, Monazza Bibi, Azra Yasmin · 2019 · IGI Global eBooks
  43. A computer-based approach for developing linamarase inhibitory agents
    Lucas Paul, Célestin Nzanzu Mudogo, Kelvin Mtei, Revocatus L. Machunda, Fidele Ntie‐Kang · 2020 · Physical Sciences Reviews
  44. DTI-CDF: a CDF model towards the prediction of DTIs based on hybrid features
    Yanyi Chu, Yufang Zhang, Wei Wang, Xiangeng Wang, Xiaoqi Shan, Yi Xiong, Dong‐Qing Wei · 2019 · bioRxiv (Cold Spring Harbor Laboratory)
  45. Computer-aided Drug Discovery Approaches in the Identification of Anticancer Drugs from Natural Products: A Review
    Muthiah Gnana Ruba Priya, Jessica Manisha, Lal Prasanth Mercy Lazar, Seema Sajjan Singh Rathore, Viswas Raja Solomon · 2024 · Current Computer - Aided Drug Design
  46. Application of computational methods in the drug discovery and development of Alzheimer's disease
    Qianqian Zhang, Xiaoqing Gong, Huanxiang Liu, Xiaojun Yao · 2025 · Acta Pharmaceutica Sinica B
  47. Molecular Mechanisms of Drug Action: X-ray Crystallography at the Basis of Structure-based and Ligand-based Drug Design
    Jérôme de Ruyck, Goedele Roos, Eva‐Maria Krammer, Martine Prévost, Marc Ferdinand Lensink, Julie Maria Jozefa Bouckaert · 2017 · Royal Society of Chemistry eBooks
  48. Cavity/Binding Site Prediction Approaches and Their Applications
    Himanshu Avashthi, Ambuj Srivastava, Dev Bukhsh Singh · 2020 · Springer eBooks
  49. Virtual Screening and Validation of Affinity DNA Functional Ligands for IgG Fc Segment
    Qianyu Yang, Zhiwei Liu, Xinrui Xu, Jiang Wang, Bin Du, Pengjie Zhang, Bing Liu, Xihui Mu, Zhaoyang Tong · 2024 · International Journal of Molecular Sciences
  50. Investigation of Benzimidazole Derivatives in Molecular Targets for Breast Cancer Treatment: A Comprehensive Review
    Pratima Katiyar, Kalpana Kalpana, Aditi Srivastava, CHANDRA MOHAN SINGH · 2024 · Critical Reviews™ in Oncogenesis
  51. In vitro Bioassay and In silico Pharmacokinetic Characteristics of Xanthium strumarium Plant Extract as Possible Acaricidal Agent
    Nabi Amin, Chia-Hung Wu, Nosheen Malak, Afshan Khan, Shakir Ullah, Imtiaz Ahmad, Muazzam Ali Khan, Muhammad Naveed, Zakir Ullah, Saira Naz et al. · 2024 · Current Pharmaceutical Design
  52. Structure-based lead discovery for protein kinase C zeta inhibitor design by exploiting kinase–inhibitor complex crystal structure data and potential therapeutics for preterm labour
    Qingchun Shao, Cuijuan Zhang, Jie Li · 2014 · Archives of Pharmacal Research
  53. Identification of Possible Glyoxalase II Inhibitors as Anticancer Agents by a Customized 3D Structure-Based Pharmacophore Model
    Nizar A. Al‐Shar’i, Mohammad A. Hassan, Qosay Ali Al-Balas · 2015 · Jordan Journal of Pharmaceutical Sciences
  54. A Structural Feature of the Non-Peptide Ligand Interactions with Mice Mu-Opioid Receptors
    Hamid R. Noori, Christian Mücksch, Herbert M. Urbassek · 2015 · Current Computer - Aided Drug Design
  55. A ligand-centric approach to identify potential drugs for repurposing
    Sohini Chakraborti, Pushpaveni Chakravarthi, Narayanaswamy Srinivasan · 2020 · Elsevier eBooks
  56. Computational methods for calculation of protein-ligand binding affinities in structure-based drug design
    Zbigniew Dutkiewicz · 2020 · Physical Sciences Reviews
  57. Catalytic and binding sites prediction in globular proteins through discrete Markov chains and network centrality measures
    Gabriel E. Aguilar-Pineda, Luis Olivares‐Quiroz · 2021 · Physical Biology
  58. Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2
    Chanyoub Park, Changsun Eun · 2022 · Journal of Molecular Graphics and Modelling
  59. Protein-Ligand Binding with Applications in Molecular Docking
    Nikita Mishra, Negin Forouzesh · 2012 · Computational biology
  60. Targeting human thymidylate synthase: Ensemble-based virtual screening for drug repositioning and the role of water
    Denis Mteremko, Jaffu Othniel Chilongola, Andrew S. Paluch, Musa N Chacha · 2022 · Journal of Molecular Graphics and Modelling
  61. Virtual screening
    Ashwani K. Dhingra, Bhawna Chopra, Sakshi Bhardwaj, Ajmer Singh Grewal, Kumar Guarve · 2023 · Elsevier eBooks
  62. A COMPUTATIONAL STUDY OF CIPROFLOXACIN METABOLITES AND SOME NATURAL COMPOUNDS AGAINST RESISTANT METHICILLIN STAPHYLOCOCCUS AUREUS (MRSA)
    THANAA MOURAD, Shuaib Alahmad · 2022 · International Journal of Pharmacy and Pharmaceutical Sciences
  63. Molecular Docking an Important Tool for Drug Designing
    Md. Maidul Islam · 2018 · Modern Approaches in Drug Designing
  64. Exploring Protein–Protein Docking Tools: Comprehensive Insights into Traditional and Deep-Learning Approaches
    Mina Barhoon, Hamid Mahdiuni · 2025 · Journal of Chemical Information and Modeling
  65. Structure-based modelling, scoring, screening, andin vitrokinase assay of anesthetic pkc inhibitors against a natural medicine library
    B. X. Shi, F. R. Chen, X. Sun · 2017 · SAR and QSAR in environmental research
  66. Ageing and Alzheimer’s Disease
    Ruixue Ai, Xurui Jin, Bowen Tang, Guang Yang, Zhangming Niu, Evandro Fei Fang · 2021 · Springer eBooks
  67. Advances in structure-based virtual screening for drug discovery
    Olujide O. Olubiyi, Suman Samantray, Alexander-Maurice Illig · 2022 · Elsevier eBooks
  68. The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model
    Lara I. Fakhouri, Nizar A. Al‐Shar’i · 2022 · Molecular Diversity
  69. In Silico Techniques: Powerful Tool for the Development of Therapeutics
    Kizhakke Purayil Anupama, Anet Antony, Shilpa Olakkaran, Hunasanahally Puttaswamygowda Gurushankara · 2022 · Springer eBooks
  70. Global Ligand-Protein Docking Tools: Comparation and Case Study
    Vy T.T. Le, Tu H.T. Nguyen, Phuc-Chau Do · 2024 · Biomedical engineering
  71. Improved Prediction of Drug–Protein Interactions through Physics-Based Few-Shot Learning
    Keqiong Zhang, Zhiran Fan, Qilong Wu, Jianfeng Liu, Sheng‐You Huang · 2025 · Journal of Chemical Information and Modeling
  72. Chemoinformatics
    Megan L. Peach, Alexey V. Zakharov, Laura Guasch, Marc C. Nicklaus · 2014 · Elsevier eBooks
  73. Probabilistic Prediction of Contacts in Protein-Ligand Complexes
    Riku Hakulinen, Santeri Puranen, Jukka V. Lehtonen, Mark S. Johnson, Jukka Corander · 2012 · PLoS ONE
  74. Evolution of Macromolecular Docking Techniques: The Case Study of Nickel and Iron Metabolism in Pathogenic Bacteria
    Francesco Musiani, Stefano Ciurli · 2015 · Molecules
  75. Molecular Docking at a Glance
    Maryam Hamzeh‐Mivehroud, Babak Sokouti, Siavoush Dastmalchi · 2016 · Advances in medical technologies and clinical practice book series
  76. Docking analysis provide structural insights to design novel ligands that target PKM2 and HDC8 with potential use for cancer therapy
    Marlet Martínez‐Archundia, B. Colin-Astudillo, L. Gómez-Hernández, Edgar Abarca‐Rojano, José Correa‐Basurto · 2019 · Molecular Simulation
  77. RFL-Score: Random Forest with Lasso Scoring Function for Protein-Ligand Molecular Docking
    Oscar E. Arrua, Andrej Aderhold, Adriano Velasque Werhli, Karina Machado · 2024 · IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB)
  78. A review on computational tools for antidiabetic herbs research
    Sanket Jadhav, Gargi Nikhil Vaidya, Amisha Vora · 2025 · Discover Chemistry.
  79. Protein–Ligand Structure Prediction by Template‐Guided Ensemble Docking Strategy
    Keqiong Zhang, Qilong Wu, Sheng‐You Huang · 2025 · Proteins Structure Function and Bioinformatics
  80. Trillion Ligands per Day: Performance-Portable Virtual Screening via Compound Database Optimization and Multi-Target Docking
    Xiaohui Duan, Cheng Shen, G Chen, Shanshan Wu, Yizhen Wang, Yizhen Chen, Qixin Chang, Qiancheng Xia, Zekun Yin, Lin Gan et al. · 2025 · International Conference for High Performance Computing, Networking, Storage and Analysis (SC)
  81. Computational Multi-target Drug Design
    Lalitha Guruprasad, Shalini Saxena, Adrija Banerjee, Ganesh Boggarapu · 2025 · Springer handbooks
  82. A comparative widely targeted metabolomics study integrated with network pharmacology for the chemical basis of enhanced neuroprotection in wild Inonotus hispidus
    Jiaxin Yu, Guangyao Li, Ziqiao Yang, Changsong Xu, Guoying Zhang, Kejian Li, Jianya Ling · 2026 · Microchemical Journal
  83. On Simplified Global Nonlinear Function for Fitness Landscape: A Case Study of Inverse Protein Folding
    Yun Xu, Changyu Hu, Yang David Dai, Jie Liang · 2014 · PLoS ONE
  84. Online Solid-Phase Extraction of Prometon and Prometryne Using MIL-101(Cr) as Sorbent before Gas Chromatographic Analysis: A Computational and Experimental Study and Comparison between Splitless and PTV Inlets
    Mahsa Torabizadeh, Kourosh Tabar Heydar, Seyyed Hamid Ahmadi · 2021 · Journal of Chromatographic Science
  85. Embelin isolated from Embelia ribes derived silver nanoparticles and its application in breast cancer nanomedicine
    Rutika R. Jagtap, Aniket Garud, Bhagyashri Warude, Shubhangi Puranik · 2022 · Materials Today Proceedings
  86. AlteQ: a new complementarity principle-centered method for the evaluation of docking poses
    Shivananda Kandagalla, Maria Grishina, Jurica Novak, Hrvoje Rimac, B. S. Sharath, Vladimir Potemkin · 2023 · Journal of Biomolecular Structure and Dynamics
  87. Identification of a new class of proteasome inhibitors based on a naphthyl–azotricyclic-urea–phenyl scaffold
    Duncan Allardyce, Priscilla Adu Mantey, Monika Szalecka, Robert Nkwo, Eriketi Z. Loizidou · 2023 · RSC Medicinal Chemistry
  88. On importance of explicit account of non-complementary contacts in scoring functions
    Arslan Ramilevich Shaimardanov, Dmitry Alexandrovich Shulga, Vladimir A. Palyulin · 2023 · Mendeleev Communications
  89. Ligand design, synthesis and biological anti-HCV evaluations for genotypes 1b and 4a of certain 4-(3- & 4-[3-(3,5-dibromo-4-hydroxyphenyl)-propylamino]phenyl) butyric acids and 3-(3,5-dibromo-4-hydroxyphenyl)-propylamino-acetamidobenzoic acid esters
    Mohamed A.H. Ismail, Khaled A. M. Abouzid, Nasser Saad Mohamed, Eman M.E. Dokla · 2013 · Journal of Enzyme Inhibition and Medicinal Chemistry
  90. Exploring the free-energy landscape of carbohydrate–protein complexes: development and validation of scoring functions considering the binding-site topology
    Sameh Eid, Noureldin Saleh, Adam Zalewski, Angelo Vedani · 2014 · Journal of Computer-Aided Molecular Design
  91. Molecular Simulation in Computer-aided Drug Design: Algorithms and Applications
    Robert V. Swift, Rommie E. Amaro · 2012 · Royal Society of Chemistry eBooks
  92. Scoring Functions in Docking Experiments
    Pravin Sundarao Ambure, Kunal Roy · 2016 · Advances in medical technologies and clinical practice book series
  93. Drug Discovery
    S. Lakshmana Prabu · 2018 · Advances in medical technologies and clinical practice book series
  94. The art of suicidal molecular seduction for targeting drug resistance
    Mohammad Hassan Moshafi, Saeid Ghasemshirazi, Ardavan Abiri · 2020 · Medical Hypotheses
  95. ViTRMSE: a three-dimensional RMSE scoring method for protein-ligand docking models based on Vision Transformer
    Linyuan Guo, Jianxin Wang · 2022 · IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
  96. Harnessing Computational Modeling for Efficient Drug Design Strategies
    Kuldeep Singh, Bharat Bhushan, Akhalesh Kumar Dube, Anit Kumar Jha, Ketki Rani, Akhilesh Kumar Mishra, Prateek Porwal · 2024 · Letters in Organic Chemistry
  97. Molecular Dynamics Simulations in Drug Discovery
    Onur Serçinoğlu, Xavier Chee Wezen, Ayesha Fatima · 2024 · Elsevier eBooks
  98. Combined Multispectroscopic and Molecular Docking Assessments to the Effect of an Anticonvulsant, Oxcarbazepine on Human Serum Albumin Conformation and its Binding Properties
    M. Manjushree, Hosakere Doddarevanna Revanasiddappa · 2022 · Journal of Applied Spectroscopy
  99. Computational Innovations in Molecular Docking Unveiling Therapeutic Potential
    S Pooja, Vidya Niranjan, S Likitha · 2025 · IGI Global eBooks
  100. Molecular blueprints: Guiding drug discovery through protein structure analysis
    Natarajan Aiswarya, Sree Hima, Chandran Remya, Damodaran Madhavi Vasudevan, Kalarickal Vijayan Dileep, Dileep Francis · 2025 · Advances in protein chemistry and structural biology