Deepmol: an automated machine and deep learning framework for computational chemistry by João Correia, João Capela, Miguel Rocha

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A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents by Ricardo Scheufen Tieghi, José Teófilo Moreira-Filho, Holli-Joi Martin, James Wellnitz, Miguel Canamary Otoch, Marielle Rath, Alexander Tropsha, Eugene N. Muratov, Nicole Kleinstreuer

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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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Treatment of non-small cell lung cancer using chem-bioinformatics-driven engineering of exosomal cargo-vehicle for telmisartan and pioglitazone targeted-delivery by Nadia M. Hamdy, Eman F. Sanad, Shaymaa E. Kassab, Merhan Essam, Monica A. Guirguis, Emad B. Basalious, Ahmed S. Sultan

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Topological modeling and QSPR based prediction of physicochemical properties of bioactive polyphenols by Abdul Hakeem, Asad Ullah, Shahid Zaman, Emad E. Mahmoud, Hijaz Ahmad, Parvez Ali, Melaku Berhe Belay

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LIDEB's Useful Decoys (LUDe): A freely available decoy-generation tool. Benchmarking and scope by Lucas N. Alberca, Denis N. Prada Gori, Maximiliano J. Fallico, Alexandre V. Fassio, Alan Talevi, Carolina L. Bellera

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Fifteen years of ChEMBL and its role in cheminformatics and drug discovery by Barbara Zdrazil

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Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models by Cecile Valsecchi, Jose A. Arjona-Medina, Natalia Dyubankova, Ramil Nugmanov

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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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“intelligent Read Across (iRA)”- A tool for read-across-based toxicity prediction of nanoparticles by Souvik Pore, Kunal Roy

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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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Natural product databases for drug discovery: Features and applications by Tao Zeng, Jiahao Li, Ruibo Wu

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Data-driven discovery of chemical signatures for developing new inhibitors against human influenza viruses by Levon Kharatyan, Smbat Gevorgyan, Hamlet Khachatryan, Anastasiya Shavina, Astghik Hakobyan, Mher Matevosyan, Hovakim Zakaryan

Subjects: “…Cheminformatics…”
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Publishing neural networks in drug discovery might compromise training data privacy by Fabian P. Krüger, Johan Östman, Lewis Mervin, Igor V. Tetko, Ola Engkvist

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Chemical characteristics vectors map the chemical space of natural biomes from untargeted mass spectrometry data by Pilleriin Peets, Aristeidis Litos, Kai Dührkop, Daniel R. Garza, Justin J. J. van der Hooft, Sebastian Böcker, Bas E. Dutilh

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PTML models of self assembled ligand free nanoparticle catalysts for cross coupling reactions by Andrea Ruiz-Escudero, Zuriñe Serna-Burgos, Sonia Arrasate, Humberto González-Díaz

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M3S-GRPred: a novel ensemble learning approach for the interpretable prediction of glucocorticoid receptor antagonists using a multi-step stacking strategy by Nalini Schaduangrat, Hathaichanok Chuntakaruk, Thanyada Rungrotmongkol, Pakpoom Mookdarsanit, Watshara Shoombuatong

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Hyperdimensional computing in biomedical sciences: a brief review by Fabio Cumbo, Davide Chicco

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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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From Patterns to Pills: How Informatics Is Shaping Medicinal Chemistry by Alexander Trachtenberg, Barak Akabayov

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