Multiobjective de novo drug design with recurrent neural networks and nondominated sorting by Jacob Yasonik

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Multi-objective de novo drug design with conditional graph generative model by Yibo Li, Liangren Zhang, Zhenming Liu

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PCW-A1001, AI-assisted de novo design approach to design a selective inhibitor for FLT-3(D835Y) in acute myeloid leukemia by Seong Hun Jang, Dakshinamurthy Sivakumar, Sathish Kumar Mudedla, Jaehan Choi, Sungmin Lee, Minjun Jeon, Suneel Kumar Bvs, Jinha Hwang, Minsung Kang, Eun Gyeong Shin, Eun Gyeong Shin, Kyu Myung Lee, Kwan-Young Jung, Kwan-Young Jung, Jae-Sung Kim, Sangwook Wu, Sangwook Wu

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Molecule discovery and optimization via evolutionary swarm intelligence by Hsin-Ping Liu, Frederick Kin Hing Phoa, Saykat Dutta

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Generation of Rational Drug-like Molecular Structures Through a Multiple-Objective Reinforcement Learning Framework by Xiangying Zhang, Haotian Gao, Yifei Qi, Yan Li, Renxiao Wang

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Individual and collective human intelligence in drug design: evaluating the search strategy by Giovanni Cincilla, Simone Masoni, Jascha Blobel

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LOGICS: Learning optimal generative distribution for designing de novo chemical structures by Bongsung Bae, Haelee Bae, Hojung Nam

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De Novo Drug Design of Potential Inhibitors of SARS-CoV-2 Papain-like Protease by Edgar Clyde R. Lopez

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UnCorrupt SMILES: a novel approach to de novo design by Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

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De Novo Drug Design of Potential Inhibitors of the Receptor-Binding Domain of SARS-CoV-2 Variants by Edgar Clyde R. Lopez

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Metis: a python-based user interface to collect expert feedback for generative chemistry models by Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

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DenovoProfiling: A webserver for de novo generated molecule library profiling by Zhihong Liu, Jiewen Du, Ziying Lin, Ze Li, Bingdong Liu, Zongbin Cui, Jiansong Fang, Liwei Xie

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Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration by Lin Chen, Qing Shen, Jungang Lou

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Predicting chemical structure using reinforcement learning with a stack-augmented conditional variational autoencoder by Hwanhee Kim, Soohyun Ko, Byung Ju Kim, Sung Jin Ryu, Jaegyoon Ahn

Subjects: “…De novo drug design…”
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GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics by M. Sicho, X. Liu, D. Svozil, G. J. P. van Westen

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Geom-SAC: Geometric Multi-Discrete Soft Actor Critic With Applications in De Novo Drug Design by Amgad Abdallah, Nada Adel, A. M. Elkerdawy, Shihori Tanabe, Frederic Andres, Andreas Pester, Hesham H. Ali

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Multi-and many-objective optimization: present and future in de novo drug design by Jaqueline S. Angelo, Isabella A. Guedes, Helio J. C. Barbosa, Laurent E. Dardenne

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Systemic evolutionary chemical space exploration for drug discovery by Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang

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ReMODE: a deep learning-based web server for target-specific drug design by Mingyang Wang, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Honglin Li, Chang-Yu Hsieh, Tingjun Hou

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Homology Modeling, de Novo Design of Ligands, and Molecular Docking Identify Potential Inhibitors of Leishmania donovani 24-Sterol Methyltransferase by Patrick O. Sakyi, Patrick O. Sakyi, Emmanuel Broni, Emmanuel Broni, Richard K. Amewu, Whelton A. Miller, Whelton A. Miller, Whelton A. Miller, Michael D. Wilson, Michael D. Wilson, Samuel Kojo Kwofie, Samuel Kojo Kwofie

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