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Aditya Ranganath, Hyojin Kim, Heesung Shim, Jonathan E. Allen

Emanuel S. R. Ehmki, Torben Gutermuth, Tobias Harren, Stefan Kurtz, Matthias Rarey

Balasubramanian Harihar, Konda Mani Saravanan, Michael M. Gromiha, Samuel Selvaraj

Madhav V. Samudrala, Somanath Dandibhotla, Arjun Kaneriya, Sivanesan Dakshanamurthy

Stijn D’Hondt, José Oramas, Hans De Winter

Pratibha Halyal, C. Sujatha, Padmashree Desai, Pradeepkumar Ronad

Konda Mani Saravanan, Thirunavukarasou Anand, Dhanushkodi Balamurugan, Renganathan Senthil

Arjun Kaneriya, Madhav Samudrala, Harrish Ganesh, James Moran, Somanath Dandibhotla, Sivanesan Dakshanamurthy

Satyanarayana Ramalakshmi, Selvaraj Sathyapriya, Renganathan Senthil, Thirunavukarasou Anand, Konda Mani Saravanan

Hyojin Kim, Heesung Shim, Aditya Ranganath, Stewart He, Garrett Stevenson, Jonathan E. Allen

Seokhyun Moon, Wonho Zhung, Woo Youn Kim

Haiping Zhang, Hongjie Fan, Jixia Wang, Tao Hou, Konda Mani Saravanan, Wei Xia, Hei Wun Kan, Junxin Li, John Z H Zhang, Xinmiao Liang, Yang Chen

Xin Zeng, Shu-Juan Li, Shuang-Qing Lv, Meng-Liang Wen, Yi Li

Haiping Zhang, Konda Mani Saravanan

Elizaveta Alexandrovna Bogdanova, Valery Nikolaevich Novoseletsky

Venkatesh Mysore, Nilkanth Patel, Adegoke Ojewole

Kannan Mayuri, Durairaj Varalakshmi, Mayakrishnan Tharaheswari, Chaitanya Sree Somala, Selvaraj Sathya Priya, Nagaraj Bharathkumar, Renganathan Senthil, Raja Babu Singh Kushwah, Sundaram Vickram, Thirunavukarasou Anand, Konda Mani Saravanan

Kevin Crampon, Alexis Giorkallos, Xavier Vigouroux, Stephanie Baud, Luiz Angelo Steffenel

L. Domingo, M. Djukic, C. Johnson, F. Borondo

R. Özçelik, D. van Tilborg, J. Jiménez‐Luna, F. Grisoni

Ke-Wei Chen, Tian-Yu Sun, Yun-Dong Wu

Matthew R. Masters, Amr H. Mahmoud, Yao Wei, Markus A. Lill

Tao Shen, Fuxu Liu, Zechen Wang, Jinyuan Sun, Yifan Bu, Jintao Meng, Weihua Chen, Keyi Yao, Yuguang Mu, Weifeng Li, Guoping Zhao, Sheng Wang, Yanjie Wei, Liangzhen Zheng

Elizaveta A. Bogdanova, Valery N. Novoseletsky, Konstantin V. Shaitan

Weihong Zhang, Fan Hu, Wang Li, Peng Yin

Haiping Zhang, Konda Mani Saravanan, John Z. H. Zhang

Xiaoman Zhao, Xue Wang, Zhou Jin, Rujing Wang

Sarojini Sreeraman, Mayuri P. Kannan, Raja Babu Singh Kushwah, Vickram Sundaram, Alaguraj Veluchamy, Anand Thirunavukarasou, Konda Mani Saravanan

Haoyuan Shi, Haisong Feng, Zhenxiao Lu, Wei Xue, Congshan Yang, Zhenyu Yue

Haiping Zhang, Xiaohua Gong, Yun Peng, Konda Mani Saravanan, Hengwei Bian, John Z. H. Zhang, Yanjie Wei, Yi Pan, Yang Yang

Akshaya Murugesan, Phung Nguyen, Thiyagarajan Ramesh, Olli Yli-Harja, Meenakshisundaram Kandhavelu, Konda Mani Saravanan

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica

Tian Xia, Bo Hui, Wei-Shinn Ku

Qichang Zhao, Mengyun Yang, Zhongjian Cheng, Yaohang Li, Jianxin Wang

Karanvir Kaushal, Phulan Sarma, S. V. Rana, Bikash Medhi, Manisha Naithani

Jeehun Chung, Yonggwan Lee, Jinuk Kim, Chunggil Jung, Seongjoon Kim

Mikhail Volkov, Joseph-André Turk, Nicolas Drizard, Nicolas Martin, Brice Hoffmann, Yann Gaston-Mathé, Didier Rognan

Joseph Azzopardi, Jean Paul Ebejer

Yufei Feng, Xiaoning Cheng, Shuilong Wu, Konda Mani Saravanan, Wenxin Liu

Yu Wang, Zhengxiao Wei, Lei Xi

Chris Avery, John Patterson, Tyler Grear, Theodore Frater, Donald J. Jacobs

Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang

Xuxu Wei, Xiang Wu, Zeyu Cheng, Qingming Wu, Chen Cao, Xue Xu, Hongcai Shang

Sarita Limbu, Sivanesan Dakshanamurthy

Haiping Zhang, Tingting Zhang, Konda Mani Saravanan, Linbu Liao, Hao Wu, Haishan Zhang, Huiling Zhang, Yi Pan, Xuli Wu, Yanjie Wei

Heesung Shim, Hyojin Kim, Jonathan E. Allen, Heike Wulff

Divya B. Korlepara, C. S. Vasavi, Shruti Jeurkar, Pradeep Kumar Pal, Subhajit Roy, Sarvesh Mehta, Shubham Sharma, Vishal Kumar, Charuvaka Muvva, Bhuvanesh Sridharan, Akshit Garg, Rohit Modee, Agastya P. Bhati, Divya Nayar, U. Deva Priyakumar

Haiping Zhang, Tingting Zhang, Konda Mani Saravanan, Linbu Liao, Hao Wu, Haishan Zhang, Huiling Zhang, Yi Pan, Xuli Wu, Yanjie Wei

Priya Gupta, Debasisa Mohanty

Cheng Yan, Xiaming Feng, Guoqiang Li

Konda Mani Saravanan, Haiping Zhang, Md. Tofazzal Hossain, Md. Selim Reza, Yanjie Wei

Talia B. Kimber, Yonghui Chen, Andrea Volkamer

Haiping Zhang, Junxin Li, Konda Mani Saravanan, Hao Wu, Zhichao Wang, Du Wu, Yanjie Wei, Zhen Lu, Youhai H. Chen, Xiaochun Wan, Yi Pan

Garrett A. Stevenson, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Brian J. Bennion, Monica Borucki, Feliza Bourguet, Aidan Epstein, Magdalena Franco, Brooke Harmon, Stewart He, Max P. Katz, Daniel Kirshner, Victoria Lao, Edmond Y. Lau, Jacky Lo, Kevin McLoughlin, Richard Mosesso, Deepa K. Murugesh, Oscar A. Negrete, Edwin A. Saada, Brent Segelke, Maxwell Stefan, Marisa W. Torres, Dina Weilhammer, Sergio Wong, Yue Yang, Adam Zemla, Xiaohua Zhang, Fangqiang Zhu, Felice C. Lightstone, Jonathan E. Allen

Derek Jones, Hyojin Kim, Xiaohua Zhang, Adam Zemla, Garrett Stevenson, W. F. Drew Bennett, Daniel Kirshner, Sergio E. Wong, Felice C. Lightstone, Jonathan E. Allen

QHwan Kim, Joon-Hyuk Ko, Sunghoon Kim, Nojun Park, Wonho Jhe

Debby D Wang, Mengxu Zhu, Hong Yan

Rocío Recio, Patricia Lerena, Esther Pozo, José Manuel Calderón-Montaño, Estefanía Burgos-Morón, Miguel López-Lázaro, Victoria Valdivia, Manuel Pernia Leal, Bernard Mouillac, Juan Ángel Organero, Noureddine Khiar, Inmaculada Fernández

Kushagra Kashyap, Mohammad Imran Siddiqi

Teodora Djikic, Zarko Gagic, Katarina Nikolic

Yongbeom Kwon, Woong-Hee Shin, Junsu Ko, Juyong Lee

Xuedong He, Lu Zhao, Weihe Zhong, Hsin-Yi Chen, Xiaoting Shan, Ning Tang, Calvin Yu-Chian Chen

Neann Mathai, Johannes Kirchmair

Christopher A. Mirabzadeh, F. Marty Ytreberg

Haiping Zhang, Konda Mani Saravanan, Yang Yang, Md. Tofazzal Hossain, Junxin Li, Xiaohu Ren, Yi Pan, Yanjie Wei

Jan Zaucha, Charlotte A. Softley, Michael Sattler, Dmitrij Frishman, Grzegorz M. Popowicz

Gabriele Macari, Daniele Toti, Andrea Pasquadibisceglie, Fabio Polticelli

Anh‐Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov

Haiping Zhang, Konda Mani Saravanan, Jinzhi Lin, Linbu Liao, Justin Tze-Yang Ng, Jiaxiu Zhou, Yanjie Wei

Harikrishna Reddy Rallabandi, Palanivel Ganesan, Young Jun Kim

2026	SLAB: simultaneous labeling and binding affinity prediction for protein–ligand structures Digital Discovery Aditya Ranganath, Hyojin Kim, Heesung Shim, Jonathan E. Allen
2026	ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data Journal of Chemical Information and Modeling Emanuel S. R. Ehmki, Torben Gutermuth, Tobias Harren, Stefan Kurtz, Matthias Rarey
2025	Importance of Inter-residue Contacts for Understanding Protein Folding and Unfolding Rates, Remote Homology, and Drug Design Molecular Biotechnology Balasubramanian Harihar, Konda Mani Saravanan, Michael M. Gromiha, Samuel Selvaraj
2025	PLAIG: Protein–Ligand Binding Affinity Prediction Using a Novel Interaction-Based Graph Neural Network Framework ACS Bio & Med Chem Au Madhav V. Samudrala, Somanath Dandibhotla, Arjun Kaneriya, Sivanesan Dakshanamurthy
2025	A beginner’s approach to deep learning applied to VS and MD techniques Journal of Cheminformatics Stijn D’Hondt, José Oramas, Hans De Winter
2025	Lecture Notes in Networks and Systems Pratibha Halyal, C. Sujatha, Padmashree Desai, Pradeepkumar Ronad
2025	Graph Neural Networks for Neurological Disorders Konda Mani Saravanan, Thirunavukarasou Anand, Dhanushkodi Balamurugan, Renganathan Senthil
2025	StructureNet: Physics-Informed Hybridized Deep Learning Framework for Protein–Ligand Binding Affinity Prediction Bioengineering Arjun Kaneriya, Madhav Samudrala, Harrish Ganesh, James Moran, Somanath Dandibhotla, Sivanesan Dakshanamurthy
2025	Integrating Deep Learning and Molecular Dynamics to Identify GPR17 Ligands for Glioblastoma Therapy Current Chemical Biology Satyanarayana Ramalakshmi, Selvaraj Sathyapriya, Renganathan Senthil, Thirunavukarasou Anand, Konda Mani Saravanan
2025	Protein-ligand binding affinity prediction using multi-instance learning with docking structures Frontiers in Pharmacology Hyojin Kim, Heesung Shim, Aditya Ranganath, Stewart He, Garrett Stevenson, Jonathan E. Allen
2024	Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies WIREs Computational Molecular Science Seokhyun Moon, Wonho Zhung, Woo Youn Kim
2024	Revolutionizing GPCR–ligand predictions: DeepGPCR with experimental validation for high-precision drug discovery Briefings in Bioinformatics Haiping Zhang, Hongjie Fan, Jixia Wang, Tao Hou, Konda Mani Saravanan, Wei Xia, Hei Wun Kan, Junxin Li, John Z H Zhang, Xinmiao Liang, Yang Chen
2024	A comprehensive review of the recent advances on predicting drug-target affinity based on deep learning Frontiers in Pharmacology Xin Zeng, Shu-Juan Li, Shuang-Qing Lv, Meng-Liang Wen, Yi Li
2024	Advances in Deep Learning Assisted Drug Discovery Methods: A Self-review Current Bioinformatics Haiping Zhang, Konda Mani Saravanan
2024	ProBAN: Neural network algorithm for predicting binding affinity in protein–protein complexes Proteins: Structure, Function, and Bioinformatics Elizaveta Alexandrovna Bogdanova, Valery Nikolaevich Novoseletsky
2024	Prediction of protein–ligand binding affinity via deep learning models Briefings in Bioinformatics Huiwen Wang
2024	Computational Drug Discovery Venkatesh Mysore, Nilkanth Patel, Adegoke Ojewole
2024	Identifying Potent Fat Mass and Obesity-Associated Protein Inhibitors Using Deep Learning-Based Hybrid Procedures BioMedInformatics Kannan Mayuri, Durairaj Varalakshmi, Mayakrishnan Tharaheswari, Chaitanya Sree Somala, Selvaraj Sathya Priya, Nagaraj Bharathkumar, Renganathan Senthil, Raja Babu Singh Kushwah, Sundaram Vickram, Thirunavukarasou Anand, Konda Mani Saravanan
2023	Heterogeneous graph convolutional neural network for protein-ligand scoring Exploration of Drug Science Kevin Crampon, Alexis Giorkallos, Xavier Vigouroux, Stephanie Baud, Luiz Angelo Steffenel
2023	Binding affinity predictions with hybrid quantum-classical convolutional neural networks Scientific Reports L. Domingo, M. Djukic, C. Johnson, F. Borondo
2023	Structure‐Based Drug Discovery with Deep Learning** ChemBioChem R. Özçelik, D. van Tilborg, J. Jiménez‐Luna, F. Grisoni
2023	New Insights into the Cooperativity and Dynamics of Dimeric Enzymes Chemical Reviews Ke-Wei Chen, Tian-Yu Sun, Yun-Dong Wu
2023	Deep Learning Model for Efficient Protein–Ligand Docking with Implicit Side-Chain Flexibility Journal of Chemical Information and Modeling Matthew R. Masters, Amr H. Mahmoud, Yao Wei, Markus A. Lill
2023	zPoseScore model for accurate and robust protein–ligand docking pose scoring in CASP15 Proteins: Structure, Function, and Bioinformatics Tao Shen, Fuxu Liu, Zechen Wang, Jinyuan Sun, Yifan Bu, Jintao Meng, Weihua Chen, Keyi Yao, Yuguang Mu, Weifeng Li, Guoping Zhao, Sheng Wang, Yanjie Wei, Liangzhen Zheng
2023	Studies in Computational Intelligence Elizaveta A. Bogdanova, Valery N. Novoseletsky, Konstantin V. Shaitan
2023	Does protein pretrained language model facilitate the prediction of protein–ligand interaction? Methods Weihong Zhang, Fan Hu, Wang Li, Peng Yin
2023	DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction Molecules Haiping Zhang, Konda Mani Saravanan, John Z. H. Zhang
2023	A normalized differential sequence feature encoding method based on amino acid sequences Mathematical Biosciences and Engineering Xiaoman Zhao, Xue Wang, Zhou Jin, Rujing Wang
2023	Recent Developments in Ultralarge and Structure-Based Virtual Screening Approaches Annual Review of Biomedical Data Science Christoph Gorgulla
2023	Drug Design and Disease Diagnosis: The Potential of Deep Learning Models in Biology Current Bioinformatics Sarojini Sreeraman, Mayuri P. Kannan, Raja Babu Singh Kushwah, Vickram Sundaram, Alaguraj Veluchamy, Anand Thirunavukarasou, Konda Mani Saravanan
2023	GRA-GCN: Dense Granule Protein Prediction in Apicomplexa Protozoa Through Graph Convolutional Network IEEE/ACM Transactions on Computational Biology and Bioinformatics Haoyuan Shi, Haisong Feng, Zhenxiao Lu, Wei Xue, Congshan Yang, Zhenyu Yue
2022	An Efficient Modern Strategy to Screen Drug Candidates Targeting RdRp of SARS-CoV-2 With Potentially High Selectivity and Specificity Frontiers in Chemistry Haiping Zhang, Xiaohua Gong, Yun Peng, Konda Mani Saravanan, Hengwei Bian, John Z. H. Zhang, Yanjie Wei, Yi Pan, Yang Yang
2022	Molecular modeling and dynamics studies of the synthetic small molecule agonists with GPR17 and P2Y1 receptor Journal of Biomolecular Structure and Dynamics Akshaya Murugesan, Phung Nguyen, Thiyagarajan Ramesh, Olli Yli-Harja, Meenakshisundaram Kandhavelu, Konda Mani Saravanan
2022	Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model Journal of Chemical Information and Modeling Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica
2022	2022 IEEE International Conference on Big Data (Big Data) Tian Xia, Bo Hui, Wei-Shinn Ku
2022	Biomedical Data and Deep Learning Computational Models for Predicting Compound-Protein Relations IEEE/ACM Transactions on Computational Biology and Bioinformatics Qichang Zhao, Mengyun Yang, Zhongjian Cheng, Yaohang Li, Jianxin Wang
2022	Emerging role of artificial intelligence in therapeutics for COVID-19: a systematic review Journal of Biomolecular Structure and Dynamics Karanvir Kaushal, Phulan Sarma, S. V. Rana, Bikash Medhi, Manisha Naithani
2022	Soil Moisture Content Estimation Based on Sentinel-1 SAR Imagery Using an Artificial Neural Network and Hydrological Components Remote Sensing Jeehun Chung, Yonggwan Lee, Jinuk Kim, Chunggil Jung, Seongjoon Kim
2022	On the Frustration to Predict Binding Affinities from Protein–Ligand Structures with Deep Neural Networks Journal of Medicinal Chemistry Mikhail Volkov, Joseph-André Turk, Nicolas Drizard, Nicolas Martin, Brice Hoffmann, Yann Gaston-Mathé, Didier Rognan
2022	Machine learning in postgenomic biology and personalized medicine WIREs Data Mining and Knowledge Discovery Animesh Ray
2022	Communications in Computer and Information Science Joseph Azzopardi, Jean Paul Ebejer
2022	Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease Structural Chemistry Yufei Feng, Xiaoning Cheng, Shuilong Wu, Konda Mani Saravanan, Wenxin Liu
2022	Sfcnn: a novel scoring function based on 3D convolutional neural network for accurate and stable protein–ligand affinity prediction BMC Bioinformatics Yu Wang, Zhengxiao Wei, Lei Xi
2022	Protein Function Analysis through Machine Learning Biomolecules Chris Avery, John Patterson, Tyler Grear, Theodore Frater, Donald J. Jacobs
2022	A point cloud-based deep learning strategy for protein–ligand binding affinity prediction Briefings in Bioinformatics Yeji Wang, Shuo Wu, Yanwen Duan, Yong Huang
2022	Botanical drugs: a new strategy for structure-based target prediction Briefings in Bioinformatics Xuxu Wei, Xiang Wu, Zeyu Cheng, Qingming Wu, Chen Cao, Xue Xu, Hongcai Shang
2022	A New Hybrid Neural Network Deep Learning Method for Protein–Ligand Binding Affinity Prediction and De Novo Drug Design International Journal of Molecular Sciences Sarita Limbu, Sivanesan Dakshanamurthy
2022	DeepBindBC: A practical deep learning method for identifying native-like protein-ligand complexes in virtual screening Methods Haiping Zhang, Tingting Zhang, Konda Mani Saravanan, Linbu Liao, Hao Wu, Haishan Zhang, Huiling Zhang, Yi Pan, Xuli Wu, Yanjie Wei
2022	Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel–Ligand Docking Journal of Chemical Information and Modeling Heesung Shim, Hyojin Kim, Jonathan E. Allen, Heike Wulff
2022	PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications Scientific Data Divya B. Korlepara, C. S. Vasavi, Shruti Jeurkar, Pradeep Kumar Pal, Subhajit Roy, Sarvesh Mehta, Shubham Sharma, Vishal Kumar, Charuvaka Muvva, Bhuvanesh Sridharan, Akshit Garg, Rohit Modee, Agastya P. Bhati, Divya Nayar, U. Deva Priyakumar
2021	2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) Haiping Zhang, Tingting Zhang, Konda Mani Saravanan, Linbu Liao, Hao Wu, Haishan Zhang, Huiling Zhang, Yi Pan, Xuli Wu, Yanjie Wei
2021	SMMPPI: a machine learning-based approach for prediction of modulators of protein–protein interactions and its application for identification of novel inhibitors for RBD:hACE2 interactions in SARS-CoV-2 Briefings in Bioinformatics Priya Gupta, Debasisa Mohanty
2021	From Drug Molecules to Thermoset Shape Memory Polymers: A Machine Learning Approach ACS Applied Materials & Interfaces Cheng Yan, Xiaming Feng, Guoqiang Li
2021	Methods in Pharmacology and Toxicology Konda Mani Saravanan, Haiping Zhang, Md. Tofazzal Hossain, Md. Selim Reza, Yanjie Wei
2021	Deep Learning in Virtual Screening: Recent Applications and Developments International Journal of Molecular Sciences Talia B. Kimber, Yonghui Chen, Andrea Volkamer
2021	An Integrated Deep Learning and Molecular Dynamics Simulation-Based Screening Pipeline Identifies Inhibitors of a New Cancer Drug Target TIPE2 Frontiers in Pharmacology Haiping Zhang, Junxin Li, Konda Mani Saravanan, Hao Wu, Zhichao Wang, Du Wu, Yanjie Wei, Zhen Lu, Youhai H. Chen, Xiaochun Wan, Yi Pan
2021	Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis Garrett A. Stevenson, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Brian J. Bennion, Monica Borucki, Feliza Bourguet, Aidan Epstein, Magdalena Franco, Brooke Harmon, Stewart He, Max P. Katz, Daniel Kirshner, Victoria Lao, Edmond Y. Lau, Jacky Lo, Kevin McLoughlin, Richard Mosesso, Deepa K. Murugesh, Oscar A. Negrete, Edwin A. Saada, Brent Segelke, Maxwell Stefan, Marisa W. Torres, Dina Weilhammer, Sergio Wong, Yue Yang, Adam Zemla, Xiaohua Zhang, Fangqiang Zhu, Felice C. Lightstone, Jonathan E. Allen
2021	Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference Journal of Chemical Information and Modeling Derek Jones, Hyojin Kim, Xiaohua Zhang, Adam Zemla, Garrett Stevenson, W. F. Drew Bennett, Daniel Kirshner, Sergio E. Wong, Felice C. Lightstone, Jonathan E. Allen
2021	Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction Bioinformatics QHwan Kim, Joon-Hyuk Ko, Sunghoon Kim, Nojun Park, Wonho Jhe
2021	Computationally predicting binding affinity in protein–ligand complexes: free energy-based simulations and machine learning-based scoring functions Briefings in Bioinformatics Debby D Wang, Mengxu Zhu, Hong Yan
2021	Carbohydrate-Based NK1R Antagonists with Broad-Spectrum Anticancer Activity Journal of Medicinal Chemistry Rocío Recio, Patricia Lerena, Esther Pozo, José Manuel Calderón-Montaño, Estefanía Burgos-Morón, Miguel López-Lázaro, Victoria Valdivia, Manuel Pernia Leal, Bernard Mouillac, Juan Ángel Organero, Noureddine Khiar, Inmaculada Fernández
2021	Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents Molecular Diversity Kushagra Kashyap, Mohammad Imran Siddiqi
2021	Molecular Docking for Computer-Aided Drug Design Teodora Djikic, Zarko Gagic, Katarina Nikolic
2020	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks International Journal of Molecular Sciences Yongbeom Kwon, Woong-Hee Shin, Junsu Ko, Juyong Lee
2020	Insight into potent leads for alzheimer's disease by using several artificial intelligence algorithms Biomedicine & Pharmacotherapy Xuedong He, Lu Zhao, Weihe Zhong, Hsin-Yi Chen, Xiaoting Shan, Ning Tang, Calvin Yu-Chian Chen
2020	Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope International Journal of Molecular Sciences Neann Mathai, Johannes Kirchmair
2020	Implementation of adaptive integration method for free energy calculations in molecular systems PeerJ Computer Science Christopher A. Mirabzadeh, F. Marty Ytreberg
2020	Deep Learning Based Drug Screening for Novel Coronavirus 2019-nCov Interdisciplinary Sciences: Computational Life Sciences Haiping Zhang, Konda Mani Saravanan, Yang Yang, Md. Tofazzal Hossain, Junxin Li, Xiaohu Ren, Yi Pan, Yanjie Wei
2020	Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data Chemical Communications Jan Zaucha, Charlotte A. Softley, Michael Sattler, Dmitrij Frishman, Grzegorz M. Popowicz
2020	DockingApp RF: A State-of-the-Art Novel Scoring Function for Molecular Docking in a User-Friendly Interface to AutoDock Vina International Journal of Molecular Sciences Gabriele Macari, Daniele Toti, Andrea Pasquadibisceglie, Fabio Polticelli
2020	Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds Molecular Informatics Anh‐Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov
2020	DeepBindPoc: a deep learning method to rank ligand binding pockets using molecular vector representation PeerJ Haiping Zhang, Konda Mani Saravanan, Jinzhi Lin, Linbu Liao, Justin Tze-Yang Ng, Jiaxiu Zhou, Yanjie Wei
2020	Targeting the C-Terminal Domain Small Phosphatase 1 Life Harikrishna Reddy Rallabandi, Palanivel Ganesan, Young Jun Kim
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