Subject: Chemistry , Working Paper , Title: MinKLIFSAI: a simple machine learning approach toward selective kinase inhibitor , Authors: Mohamed Abdelalim Version 1 posted 01 October 2024 Show abstract Download 148 Downloads
Subject: Chemistry , Working Paper , Title: A practical in silico method for predicting compound brain concentration-time profiles: combination of PK modeling and machine learning , Authors: Koichi Handa, Daichi Fujita, Mariko Hirano, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima Version 2 posted 20 September 2024 Show abstract Download 409 Downloads
Subject: Chemistry , Working Paper , Title: Combined Data-driven and Mechanism-based Approaches for Human-Intestinal-Absorption Prediction in Early Drug-Discovery Stage , Authors: Koichi Handa, Sakae Sugiyama, Michiharu Kageyama, Takeshi Iijima Version 1 posted 19 July 2023 Show abstract Download 374 Downloads
Subject: Chemistry , Working Paper , Title: Decoding the Structure-Activity Relationship of the Dopamine D3 Receptor-Selective Ligands Using Machine and Deep Learning Approaches , Authors: Sung Joon Won, Benjoe Rey Visayas, Kuo Hao Lee, Rey Capangpangan, Lei Shi Version 1 posted 27 February 2025 Show abstract Download 186 Downloads
Subject: Chemistry , Working Paper , Title: Robust Prediction of Protein–Ligand Binding Potency with Multi-Modal Customized Gate Control , Authors: Bofei Xu, Wenting Tang, Danial Muhammad, Yuqi Yin, Zhirong Liu, Zhaoxi Sun Version 1 posted 23 July 2025 Show abstract Download 171 Downloads
Subject: Chemistry , Working Paper , Title: Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models , Authors: Koichi Handa, Shunta Sasaki, Satoshi Asano, Michiharu Kageyama, Takeshi Iijima, Andreas Bender Version 1 posted 13 March 2024 Show abstract Download 1,076 Downloads
Subject: Chemistry , Working Paper , Title: Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue , Authors: Koichi Handa, Saki Yoshimura, Michiharu Kageyama, Takeshi Iijima Version 2 posted 04 April 2024 Show abstract Download 555 Downloads
Subject: Chemistry , Working Paper , Title: Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning , Authors: Swee Liang Wong, Justin Tan, Li Teng Ng, Jonathan Pan Version 2 posted 02 November 2022 Show abstract Download 716 Downloads 1 Citations
Subject: Chemistry , Working Paper , Title: Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting , Authors: David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò Version 3 posted 19 January 2024 Show abstract Download 2,073 Downloads
Subject: Chemistry , Working Paper , Title: The Application of a Random Forest Classifier to ToF-SIMS Imaging Data , Authors: Mariya Shamraeva, Theodoros Visvikis, Stefanos Zoidis, Ian Anthony, Sebastiaan Van Nuffel Version 1 posted 01 August 2024 Show abstract Download 318 Downloads
