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Publication search results
found 829 matches
- 2024
- Amgad Abdallah Mahmoud, Nada Adel Alyan, Ahmed Elkerdawy, Shihori Tanabe, Frédéric Andrès, Andreas Pester, Hesham H. Ali:
Geom-SAC: Geometric Multi-Discrete Soft Actor Critic With Applications in De Novo Drug Design. IEEE Access 12: 45519-45529 (2024) - Anju Choorakottayil Pushkaran, Alya A. Arabi:
From understanding diseases to drug design: can artificial intelligence bridge the gap? Artif. Intell. Rev. 57(4): 86 (2024) - Anju Choorakottayil Pushkaran, Alya A. Arabi:
Correction to: From understanding diseases to drug design: can artificial intelligence bridge the gap? Artif. Intell. Rev. 57(7): 177 (2024) - Montserrat Goles, Anamaria Sanchez-Daza, Gabriel Cabas-Mora, Lindybeth Sarmiento-Varón, Julieta Sepúlveda-Yañez, Hoda Anvari-Kazemabad, Mehdi D. Davari, Roberto Uribe Paredes, Alvaro Olivera-Nappa, Marcelo A. Navarrete, David Medina-Ortiz:
Peptide-based drug discovery through artificial intelligence: towards an autonomous design of therapeutic peptides. Briefings Bioinform. 25(4) (2024) - Xiangru Tang, Howard Dai, Elizabeth Knight, Fang Wu, Yunyang Li, Tianxiao Li, Mark Gerstein:
A survey of generative AI for de novo drug design: new frontiers in molecule and protein generation. Briefings Bioinform. 25(4) (2024) - Nicholas Aksamit, Jinqiang Hou, Yifeng Li, Beatrice M. Ombuki-Berman:
Integrating transformers and many-objective optimization for drug design. BMC Bioinform. 25(1): 208 (2024) - Nilufer Ercin, Nail Besli, Ulkan Kilic:
Uncovering the antidiabetic potential of heart-friendly and diuretic bioactive compounds through computer-based drug design. Comput. Biol. Chem. 112: 108180 (2024) - Shabbir Muhammad, Nimra Zahir, Shamsa Bibi, Mohammad Y. Alshahrani, Shafiq Urréhman, Aijaz Rasool Chaudhry, Fatima Sarwar, Muhammad Imran Tousif:
Computational prediction for designing novel ketonic derivatives as potential inhibitors for breast cancer: A trade-off between drug likeness and inhibition potency. Comput. Biol. Chem. 109: 108020 (2024) - Mengge Yuan, Kan Wu, Ning Zhao:
Human-machine cooperation: Optimizing layout design and drug retrieval sequencing in automated drug dispensing systems. Comput. Ind. Eng. 196: 110436 (2024) - Domenico Alberga, Giuseppe Lamanna, Giovanni Graziano, Pietro Delre, Maria Cristina Lomuscio, Nicola Corriero, Alessia Ligresti, Dritan Siliqi, Michele Saviano, Marialessandra Contino, Angela Stefanachi, Giuseppe Felice Mangiatordi:
DeLA-DrugSelf: Empowering multi-objective de novo design through SELFIES molecular representation. Comput. Biol. Medicine 175: 108486 (2024) - Baiyu Chen, Ziqi Pan, Minjie Mou, Yuan Zhou, Wei Fu:
Is fragment-based graph a better graph-based molecular representation for drug design? A comparison study of graph-based models. Comput. Biol. Medicine 169: 107811 (2024) - Simrandeep Singh, Navjot Kaur, Anita Gehlot:
Application of artificial intelligence in drug design: A review. Comput. Biol. Medicine 179: 108810 (2024) - Hossam Nada, Sungdo Kim, Cho Jaemin, Suin Park, Yongseok Choi, Moo Yeol Lee, Kyeong Lee:
From pixels to druggable leads: A CADD strategy for the design and synthesis of potent DDR1 inhibitors. Comput. Methods Programs Biomed. 254: 108318 (2024) - Dmitry S. Kolybalov, Evgenii D. Kadtsyn, Sergey G. Arkhipov:
Computer Aided Structure-Based Drug Design of Novel SARS-CoV-2 Main Protease Inhibitors: Molecular Docking and Molecular Dynamics Study. Comput. 12(1): 18 (2024) - Arun Singh Bhadwal, Kamal Kumar, Neeraj Kumar Nehra:
NRC-VABS: Normalized Reparameterized Conditional Variational Autoencoder with applied beam search in latent space for drug molecule design. Expert Syst. Appl. 240: 122396 (2024) - Elena Drugova, Irina Zhuravleva, Ulyana S. Zakharova, Adel Latipov:
Learning analytics driven improvements in learning design in higher education: A systematic literature review. J. Comput. Assist. Learn. 40(2): 510-524 (2024) - Hyosoon Jang, Sangmin Seo, Sanghyun Park, Byung Ju Kim, Geon-Woo Choi, Jonghwan Choi, Chihyun Park:
De novo drug design through gradient-based regularized search in information-theoretically controlled latent space. J. Comput. Aided Mol. Des. 38(1): 32 (2024) - Jeremy Jones, Robert D. Clark, Michael S. Lawless, David W. Miller, Marvin Waldman:
The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations. J. Comput. Aided Mol. Des. 38(1): 14 (2024) - Gavin Ye:
De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning. J. Comput. Aided Mol. Des. 38(1): 20 (2024) - Hathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, Fahsai Nakarin, Tanatorn Khotavivattana, Chanat Aonbangkhen, Yasuteru Shigeta, Kowit Hengphasatporn, Sarana Nutanong, Thanyada Rungrotmongkol, Supot Hannongbua:
Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery. J. Comput. Chem. 45(13): 953-968 (2024) - Morgan C. Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf:
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design. J. Cheminformatics 16(1): 64 (2024) - Rongpei Gou, Jingyi Yang, Menghan Guo, Yingjun Chen, Weiwei Xue:
CNSMolGen: A Bidirectional Recurrent Neural Network-Based Generative Model for De Novo Central Nervous System Drug Design. J. Chem. Inf. Model. 64(10): 4059-4070 (2024) - Jiashun Mao, Jianmin Wang, Amir Zeb, Kwang-Hwi Cho, Haiyan Jin, Jongwan Kim, Onju Lee, Yunyun Wang, Kyoung Tai No:
Transformer-Based Molecular Generative Model for Antiviral Drug Design. J. Chem. Inf. Model. 64(7): 2733-2745 (2024) - Yuki Matsukiyo, Atsushi Tengeiji, Chen Li, Yoshihiro Yamanishi:
Transcriptionally Conditional Recurrent Neural Network for De Novo Drug Design. J. Chem. Inf. Model. 64(15): 5844-5852 (2024) - Lewis H. Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist:
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. J. Chem. Inf. Model. 64(14): 5365-5374 (2024) - Yidan Tang, Rocco Moretti, Jens Meiler:
Recent Advances in Automated Structure-Based De Novo Drug Design. J. Chem. Inf. Model. 64(6): 1794-1805 (2024) - Gao Tu, Tingting Fu, Guoxun Zheng, Binbin Xu, Rongpei Gou, Ding Luo, Panpan Wang, Weiwei Xue:
Computational Chemistry in Structure-Based Solute Carrier Transporter Drug Design: Recent Advances and Future Perspectives. J. Chem. Inf. Model. 64(5): 1433-1455 (2024) - Jesse A. Weller, Remo Rohs:
Structure-Based Drug Design with a Deep Hierarchical Generative Model. J. Chem. Inf. Model. 64(16): 6450-6463 (2024) - Qin Zeng, Guangpeng Meng, Bingyu Zhao, Haodian Lin, Yuqing Guan, Xiaobin Qin, Yu Yuan, Yuanbo Li, Qiantao Wang:
Peptide Drug Design Using Alchemical Free Energy Calculation: An Application and Validation on Agonists of Ghrelin Receptor. J. Chem. Inf. Model. 64(12): 4863-4876 (2024) - Yueqing Zhang, Zhihan Zhang, Dongliang Ke, Xiaolin Pan, Xingyu Wang, Xudong Xiao, Changge Ji:
FragGrow: A Web Server for Structure-Based Drug Design by Fragment Growing within Constraints. J. Chem. Inf. Model. 64(10): 3970-3976 (2024)
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