New derivatives of sulfonylhydrazone as potential antitumor agents: Design, synthesis and cheminformatics evaluation by Sabbah Dima A., Al-Azaideh Bara’a A., Talib Wamidh H., Hajjo Rima, Sweidan Kamal, Al-Zuheiri Aya M., Sheikha Ghassan Abu, Shraim Sawsan

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Integrating pharmacogenomics and cheminformatics with diverse disease phenotypes for cell type-guided drug discovery by Arda Halu, Sarvesh Chelvanambi, Julius L. Decano, Joan T. Matamalas, Mary Whelan, Takaharu Asano, Namitra Kalicharran, Sasha A. Singh, Joseph Loscalzo, Masanori Aikawa

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Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease by Safar M. Alqahtani

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Cheminformatics Exploration of Structural Physicochemical Properties, Molecular Fingerprinting, and Diversity of the Chemical Space of Compounds from Betel Nut (Areca catechu L.) by Yubing Li, Xinyue Wang, Haixuan Sun, Hongxin Wang, Chaoyang Ma

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Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract by Anuwatchakij Klamrak, Shaikh Shahinur Rahman, Napapuch Nopkuesuk, Jaran Nabnueangsap, Jaraspim Narkpuk, Piyapon Janpan, Yutthakan Saengkun, Thananya Soonkum, Supawadee Sriburin, Samaporn Teeravechyan, Poramet Sitthiwong, Nisachon Jangpromma, Sirinan Kulchat, Kiattawee Choowongkomon, Rina Patramanon, Arunrat Chaveerach, Jureerut Daduang, Sakda Daduang

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APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions by Eva Viesi, Ugo Perricone, Patrick Aloy, Rosalba Giugno

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Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing by Atsushi Yoshimori, Jürgen Bajorath

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Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology by Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

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hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses by Dohyeon Lee, Sunyong Yoo

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MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data by Katarzyna Arturi, Eliza J. Harris, Lilian Gasser, Beate I. Escher, Georg Braun, Robin Bosshard, Juliane Hollender

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ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction by Dong Wang, Jieyu Jin, Guqin Shi, Jingxiao Bao, Zheng Wang, Shimeng Li, Peichen Pan, Dan Li, Yu Kang, Tingjun Hou

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The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction by Farjana Tasnim Mukta, Md Masud Rana, Avery Meyer, Sally Ellingson, Duc D. Nguyen

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Chemical space as a unifying theme for chemistry by Jean-Louis Reymond

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CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions by Zishuo Zeng, Jin Guo, Jiao Jin, Xiaozhou Luo

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CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space by Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit

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Positional embeddings and zero-shot learning using BERT for molecular-property prediction by Medard Edmund Mswahili, JunHa Hwang, Jagath C. Rajapakse, Kyuri Jo, Young-Seob Jeong

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Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning by V. Vigna, T. F. G. G. Cova, A. A. C. C. Pais, E. Sicilia

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One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening by James Wellnitz, Sankalp Jain, Joshua E. Hochuli, Travis Maxfield, Eugene N. Muratov, Alexander Tropsha, Alexey V. Zakharov

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Matched pairs demonstrate robustness against inter-assay variability by Jochem Nelen, Horacio Pérez-Sánchez, Hans De Winter, Dries Van Rompaey

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AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist by Rahul Brahma, Sunghyun Moon, Jae-Min Shin, Kwang-Hwi Cho

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