Predictive modeling of biodegradation pathways using transformer architectures by Liam Brydon, Kunyang Zhang, Gillian Dobbie, Katerina Taškova, Jörg Simon Wicker

Subjects: “…Cheminformatics…”
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Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling by Tianyi Qiu, Dingfeng Wu, Jingxuan Qiu, Zhiwei Cao

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Implementation of FAIR Practices in Computational Metabolomics Workflows—A Case Study by Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck, Kristian Peters, Luiz Gadelha

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Machine learning approaches for computer aided drug discovery by Moesser, M

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Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study by Ratul Bhowmik, Ravi Kant, Ajay Manaithiya, Daman Saluja, Bharti Vyas, Ranajit Nath, Kamal A. Qureshi, Seppo Parkkila, Seppo Parkkila, Ashok Aspatwar

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Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study by Ratul Bhowmik, Ravi Kant, Ajay Manaithiya, Daman Saluja, Bharti Vyas, Ranajit Nath, Kamal A. Qureshi, Seppo Parkkila, Seppo Parkkila, Ashok Aspatwar

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Hydroxamic Acid as a Potent Metal-Binding Group for Inhibiting Tyrosinase by Joonhyeok Choi, Trilok Neupane, Rishiram Baral, Jun-Goo Jee

Subjects: “…cheminformatics…”
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VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder by Soumitra Samanta, Steve O’Hagan, Neil Swainston, Timothy J. Roberts, Douglas B. Kell

Subjects: “…cheminformatics…”
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PyL3dMD: Python LAMMPS 3D molecular descriptors package by Pawan Panwar, Quanpeng Yang, Ashlie Martini

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Papyrus: a large-scale curated dataset aimed at bioactivity predictions by O. J. M. Béquignon, B. J. Bongers, W. Jespers, A. P. IJzerman, B. van der Water, G. J. P. van Westen

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An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification by Daniel Probst

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MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products by Paula Carracedo-Reboredo, Eider Aranzamendi, Shan He, Sonia Arrasate, Cristian R. Munteanu, Carlos Fernandez-Lozano, Nuria Sotomayor, Esther Lete, Humberto González-Díaz

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Impacts of Plu kaow (<i>Houttuynia cordata</i> Thunb.) Ethanolic Extract on Diabetes and Dyslipidemia in STZ Induced Diabetic Rats: Phytochemical Profiling, Cheminformatics Analyses, and Molecular Docking Studies by Shaikh Shahinur Rahman, Anuwatchakij Klamrak, Napapuch Nopkuesuk, Jaran Nabnueangsap, Piyapon Janpan, Kiattawee Choowongkomon, Jureerut Daduang, Sakda Daduang

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Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation by Dmitrii O. Shkil, Alina A. Muhamedzhanova, Philipp I. Petrov, Ekaterina V. Skorb, Timur A. Aliev, Ilya S. Steshin, Alexander V. Tumanov, Alexander S. Kislinskiy, Maxim V. Fedorov

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Predictive Toxicology: Modeling Chemical Induced Toxicological Response Combining Circular Fingerprints with Random Forest and Support Vector Machine by Alexios eKoutsoukas, Joseph St. Amand, Meenakshi eMishra, Jun eHuan

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Transformer-based models for chemical SMILES representation: A comprehensive literature review by Medard Edmund Mswahili, Young-Seob Jeong

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Application of Networking Approaches to Assess the Chemical Diversity, Biogeography, and Pharmaceutical Potential of Verongiida Natural Products by James Lever, Robert Brkljača, Colin Rix, Sylvia Urban

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Chemoreactome modeling the effects of anions of lithium salts ascorbate, nicotinate, hydroxybutyrate komenata and lithium carbonate by I. Yu. Torshin, I. S. Sardaryan, O. A. Gromova, V. A. Rastashansky, L. E. Fedotova

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DeepAR: a novel deep learning-based hybrid framework for the interpretable prediction of androgen receptor antagonists by Nalini Schaduangrat, Nuttapat Anuwongcharoen, Phasit Charoenkwan, Watshara Shoombuatong

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PARP1pred: a web server for screening the bioactivity of inhibitors against DNA repair enzyme PARP-1 by Tassanee Lerksuthirat, Sermsiri Chitphuk, Wasana Stitchantrakul, Donniphat Dejsuphong, Aijaz Ahmad Malik, Chanin Nantasenamat

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