PB: "BioMed Central" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors.
Autorzy:: Caba K; Department of Bioengineering, Imperial College London, London, SW7 2AZ, UK.
Tran-Nguyen VK; Unité de Biologie Fonctionnelle et Adaptative (BFA), UFR Sciences du Vivant, Université Paris Cité, 75013, Paris, France.
Rahman T; Department of Pharmacology, University of Cambridge, Cambridge, CB2 1PD, UK.
Ballester PJ; Department of Bioengineering, Imperial College London, London, SW7 2AZ, UK. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Apr 07; Vol. 16 (1), pp. 40. Date of Electronic Publication: 2024 Apr 07.
Typ publikacji:: Journal Article

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Skocz do pozycji: 2.

Tytuł:: Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
Autorzy:: Hartog PBR; Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, Mölndal, Sweden. .; Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany. .
Krüger F; Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany.
Genheden S; Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, Mölndal, Sweden.
Tetko IV; Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Apr 04; Vol. 16 (1), pp. 39. Date of Electronic Publication: 2024 Apr 04.
Typ publikacji:: Journal Article

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Skocz do pozycji: 3.

Tytuł:: A general model for predicting enzyme functions based on enzymatic reactions.
Autorzy:: Qian W; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, China.
Wang X; Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macao, 999078, China.; CarbonSilicon AI Technology Co., Ltd, Hangzhou, 310018, Zhejiang, China.
Kang Y; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, China.
Pan P; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, China.
Hou T; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, China. .
Hsieh CY; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, China. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 31; Vol. 16 (1), pp. 38. Date of Electronic Publication: 2024 Mar 31.
Typ publikacji:: Journal Article

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Skocz do pozycji: 4.

Tytuł:: Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices.
Autorzy:: Dobbelaere MR; Laboratory for Chemical Technology, Department of Materials, Textiles and Chemical Engineering, Faculty of Engineering and Architecture, Ghent University, Technologiepark 125, 9052, Ghent, Belgium.
Lengyel I; Laboratory for Chemical Technology, Department of Materials, Textiles and Chemical Engineering, Faculty of Engineering and Architecture, Ghent University, Technologiepark 125, 9052, Ghent, Belgium.; ChemInsights LLC, Dover, DE, 19901, USA.
Stevens CV; SynBioC Research Group, Department of Green Chemistry and Technology, Faculty of Bioscience Engineering, Ghent University, Coupure Links 653, 9000, Ghent, Belgium.
Van Geem KM; Laboratory for Chemical Technology, Department of Materials, Textiles and Chemical Engineering, Faculty of Engineering and Architecture, Ghent University, Technologiepark 125, 9052, Ghent, Belgium. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 29; Vol. 16 (1), pp. 37. Date of Electronic Publication: 2024 Mar 29.
Typ publikacji:: Journal Article

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Skocz do pozycji: 5.

Tytuł:: DGet! An open source deuteration calculator for mass spectrometry data.
Autorzy:: Lockwood TE; Hyphenated Mass Spectrometry Laboratory, University of Technology Sydney, Sydney, NSW, Australia.
Angeloski A; National Deuteration Facility, Australian Nuclear Science Technology Organisation, Sydney, NSW, Australia. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 28; Vol. 16 (1), pp. 36. Date of Electronic Publication: 2024 Mar 28.
Typ publikacji:: Journal Article

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Skocz do pozycji: 6.

Tytuł:: Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
Autorzy:: Boldini D; TUM School of Natural Sciences, Department of Bioscience, Technical University of Munich, Center for Functional Protein Assemblies (CPA), 85748, Garching bei München, Germany. .
Ballabio D; Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza Della Scienza, 1, 20126, Milan, Italy.
Consonni V; Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza Della Scienza, 1, 20126, Milan, Italy.
Todeschini R; Milano Chemometrics and QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, P.zza Della Scienza, 1, 20126, Milan, Italy.
Grisoni F; Institute for Complex Molecular Systems and Department of Biomedical Engineering, Eindhoven University of Technology, Eindhoven, Netherlands.; Centre for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht, Utrecht, Netherlands.
Sieber SA; TUM School of Natural Sciences, Department of Bioscience, Technical University of Munich, Center for Functional Protein Assemblies (CPA), 85748, Garching bei München, Germany.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 25; Vol. 16 (1), pp. 35. Date of Electronic Publication: 2024 Mar 25.
Typ publikacji:: Journal Article

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Skocz do pozycji: 7.

Tytuł:: A numerical compass for experiment design in chemical kinetics and molecular property estimation.
Autorzy:: Krüger M; Multiphase Chemistry Department, Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, Mainz, 55128, Rhineland Palatinate, Germany.
Mishra A; Multiphase Chemistry Department, Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, Mainz, 55128, Rhineland Palatinate, Germany.
Spichtinger P; Institute for Atmospheric Physics, Johannes Gutenberg University, Johann-Joachim-Becher-Weg 21, Mainz, 55128, Rhineland Palatinate, Germany.
Pöschl U; Multiphase Chemistry Department, Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, Mainz, 55128, Rhineland Palatinate, Germany.
Berkemeier T; Multiphase Chemistry Department, Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, Mainz, 55128, Rhineland Palatinate, Germany. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 22; Vol. 16 (1), pp. 34. Date of Electronic Publication: 2024 Mar 22.
Typ publikacji:: Journal Article

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Skocz do pozycji: 8.

Tytuł:: Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery.
Autorzy:: Shen L; Novartis Biomedical Research, Cambridge, MA, 02139, USA. .
Fang J; Novartis Biomedical Research, Cambridge, MA, 02139, USA.
Liu L; Novartis Biomedical Research, Cambridge, MA, 02139, USA.
Yang F; Novartis Biomedical Research, Cambridge, MA, 02139, USA.
Jenkins JL; Novartis Biomedical Research, Cambridge, MA, 02139, USA.
Kutchukian PS; Novartis Biomedical Research, Cambridge, MA, 02139, USA.
Wang H; Novartis Biomedical Research, Cambridge, MA, 02139, USA. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 21; Vol. 16 (1), pp. 33. Date of Electronic Publication: 2024 Mar 21.
Typ publikacji:: Journal Article

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Skocz do pozycji: 9.

Tytuł:: Advancing material property prediction: using physics-informed machine learning models for viscosity.
Autorzy:: Chew AK; Schrödinger, Inc., New York, 10036, USA.
Sender M; Schrödinger, Inc., Portland, OR, 97204, USA.
Kaplan Z; Schrödinger, Inc., New York, 10036, USA.
Chandrasekaran A; Schrödinger, Inc., New York, 10036, USA.
Chief Elk J; Schrödinger, Inc., Portland, OR, 97204, USA.
Browning AR; Schrödinger, Inc., Portland, OR, 97204, USA.
Kwak HS; Schrödinger, Inc., Portland, OR, 97204, USA.
Halls MD; Schrödinger, Inc., San Diego, CA, 92121, USA.
Afzal MAF; Schrödinger, Inc., Portland, OR, 97204, USA. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 14; Vol. 16 (1), pp. 31. Date of Electronic Publication: 2024 Mar 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 10.

Tytuł:: Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures.
Autorzy:: Carbery A; Oxford Protein Informatics Group, Department of Statistics, University of Oxford, Oxford, OX1 3LB, UK.; Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.
Buttenschoen M; Oxford Protein Informatics Group, Department of Statistics, University of Oxford, Oxford, OX1 3LB, UK.
Skyner R; OMass Therapeutics, Building 4000, Chancellor Court, John Smith Drive, ARC Oxford, OX4 2GX, UK.
von Delft F; Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Centre for Medicines Discovery, University of Oxford, Oxford, OX3 7DQ, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, United Kingdom.; Department of Biochemistry, University of Johannesburg, Johannesburg, 2006, South Africa.
Deane CM; Oxford Protein Informatics Group, Department of Statistics, University of Oxford, Oxford, OX1 3LB, UK. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 14; Vol. 16 (1), pp. 32. Date of Electronic Publication: 2024 Mar 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 11.

Tytuł:: A new workflow for the effective curation of membrane permeability data from open ADME information.
Autorzy:: Esaki T; Faculty of Data Science, Shiga University, 1-1-1 Banba, Hikone, Shiga, 522-8522, Japan. .; Faculty of Culture and Information Science, Doshisha University, 1-3 Tatara Miyakodani, Kyotanabe, Kyoto, 610-0394, Japan. .
Yonezawa T; Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, 105-8512, Japan.
Ikeda K; Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, 105-8512, Japan.; HPC-and AI-Driven Drug Development Platform Division, RIKEN Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa, 4230-0045, Japan.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 14; Vol. 16 (1), pp. 30. Date of Electronic Publication: 2024 Mar 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 12.

Tytuł:: Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data.
Autorzy:: Jaeger-Honz S; Department of Computer and Information Science, University of Konstanz, Universitätsstrasse 10, 78464, Constance, Germany. .
Klein K; Department of Computer and Information Science, University of Konstanz, Universitätsstrasse 10, 78464, Constance, Germany.
Schreiber F; Department of Computer and Information Science, University of Konstanz, Universitätsstrasse 10, 78464, Constance, Germany.; Faculty of Information Technology, Monash University, Clayton, VIC, 3800, Australia.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 12; Vol. 16 (1), pp. 28. Date of Electronic Publication: 2024 Mar 12.
Typ publikacji:: Journal Article

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Skocz do pozycji: 13.

Tytuł:: Automated molecular structure segmentation from documents using ChemSAM.
Autorzy:: Tang B; College of Life Sciences, Zhejiang University, Hangzhou, 310058, China.; Hangzhou Institute of Advanced Technology, Hangzhou, 310000, China.
Niu Z; MindRank AI Ltd., Hangzhou, 310000, China.; National Heart and Lung Institute, Imperial College London, London, SW7 2AZ, UK.
Wang X; MindRank AI Ltd., Hangzhou, 310000, China.
Huang J; MindRank AI Ltd., Hangzhou, 310000, China.
Ma C; MindRank AI Ltd., Hangzhou, 310000, China.
Peng J; Hunan University of Medicine, Huaihua, 4180001, Hunan, China.
Jiang Y; MindRank AI Ltd., Hangzhou, 310000, China.
Ge R; Hangzhou Dianzi University, Hangzhou, 310000, China.
Hu H; Xingzhi College, Zhejiang Normal University, Lanxi, China. .
Lin L; Department of Pharmacy, The 910th Hospital of the Joint Logistics Support Force of the Chinese PLA, Quanzhou, 362000, Fujian, China. .
Yang G; Bioengineering Department and Imperial-X, Imperial College London, London, W12 7SL, UK. .; National Heart and Lung Institute, Imperial College London, London, SW7 2AZ, UK. .; School of Biomedical Engineering & Imaging Sciences, King's College London, London, WC2R 2LS, UK. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 12; Vol. 16 (1), pp. 29. Date of Electronic Publication: 2024 Mar 12.
Typ publikacji:: Journal Article

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Skocz do pozycji: 14.

Tytuł:: Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy.
Autorzy:: Jimenes-Vargas K; Bio-Cheminformatics Research Group, Universidad de Las Américas, Quito, 170504, Ecuador. .; Departament of Computer Science and Information Technologies, Faculty of Computer Science, Universidade da Coruña, Campus Elviña s/n, 15071, A Coruña, Spain. .
Pazos A; Departament of Computer Science and Information Technologies, Faculty of Computer Science, Universidade da Coruña, Campus Elviña s/n, 15071, A Coruña, Spain.; CITIC-Research Center of Information and Communication Technologies, Universidade da Coruña, 15071, A Coruña, Spain.; Biomedical Research Institute of A Coruña (INIBIC), University Hospital Complex of A Coruna (CHUAC), 15006, A Coruna, Spain.
Munteanu CR; Departament of Computer Science and Information Technologies, Faculty of Computer Science, Universidade da Coruña, Campus Elviña s/n, 15071, A Coruña, Spain.; CITIC-Research Center of Information and Communication Technologies, Universidade da Coruña, 15071, A Coruña, Spain.; Biomedical Research Institute of A Coruña (INIBIC), University Hospital Complex of A Coruna (CHUAC), 15006, A Coruna, Spain.
Perez-Castillo Y; Bio-Cheminformatics Research Group, Universidad de Las Américas, Quito, 170504, Ecuador.
Tejera E; Bio-Cheminformatics Research Group, Universidad de Las Américas, Quito, 170504, Ecuador. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 07; Vol. 16 (1), pp. 27. Date of Electronic Publication: 2024 Mar 07.
Typ publikacji:: Journal Article

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Skocz do pozycji: 15.

Tytuł:: Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability.
Autorzy:: Oestreich M; Modular High-Performance Computing and Artificial Intelligence, German Center for Neurodegenerative Diseases (DZNE), Bonn, Germany.
Ewert I; Modular High-Performance Computing and Artificial Intelligence, German Center for Neurodegenerative Diseases (DZNE), Bonn, Germany.
Becker M; Modular High-Performance Computing and Artificial Intelligence, German Center for Neurodegenerative Diseases (DZNE), Bonn, Germany. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 05; Vol. 16 (1), pp. 26. Date of Electronic Publication: 2024 Mar 05.
Typ publikacji:: Journal Article

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Skocz do pozycji: 16.

Tytuł:: Improving chemical reaction yield prediction using pre-trained graph neural networks.
Autorzy:: Han J; Department of Industrial Engineering, Sungkyunkwan University, 2066 Seobu-ro, Jangan-gu, Suwon, Republic of Korea.
Kwon Y; Samsung Advanced Institute of Technology, Samsung Electronics Co. Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon, Republic of Korea.
Choi YS; Samsung Advanced Institute of Technology, Samsung Electronics Co. Ltd., 130 Samsung-ro, Yeongtong-gu, Suwon, Republic of Korea. .
Kang S; Department of Industrial Engineering, Sungkyunkwan University, 2066 Seobu-ro, Jangan-gu, Suwon, Republic of Korea. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 01; Vol. 16 (1), pp. 25. Date of Electronic Publication: 2024 Mar 01.
Typ publikacji:: Journal Article

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Skocz do pozycji: 17.

Tytuł:: Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART).
Autorzy:: Beyens O; Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitsplein 1, 2610, Wilrijk, Belgium.
De Winter H; Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitsplein 1, 2610, Wilrijk, Belgium. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Feb 27; Vol. 16 (1), pp. 23. Date of Electronic Publication: 2024 Feb 27.
Typ publikacji:: Journal Article

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Skocz do pozycji: 18.

Tytuł:: Prediction of chemical reaction yields with large-scale multi-view pre-training.
Autorzy:: Shi R; Department of Computer Science and Engineering, and Key Laboratory of Shanghai Education Commission for Intelligent Interaction and Cognitive Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
Yu G; Department of Computer Science and Engineering, and Key Laboratory of Shanghai Education Commission for Intelligent Interaction and Cognitive Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
Huo X; Shanghai Key Laboratory for Molecular Engineering of Chiral Drugs, Frontiers Science Center for Transformative Molecules, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China.
Yang Y; Department of Computer Science and Engineering, and Key Laboratory of Shanghai Education Commission for Intelligent Interaction and Cognitive Engineering, Shanghai Jiao Tong University, Shanghai, 200240, China. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Feb 25; Vol. 16 (1), pp. 22. Date of Electronic Publication: 2024 Feb 25.
Typ publikacji:: Journal Article

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Skocz do pozycji: 19.

Tytuł:: "DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.
Autorzy:: Manelfi C; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.
Tazzari V; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.
Lunghini F; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.
Cerchia C; Department of Pharmacy, University of Naples 'Federico II', Via D. Montesano 49, 80131, Napoli, Italy.
Fava A; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.
Pedretti A; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, 20133, Milano, Italy.
Stouten PFW; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy.; Stouten Pharma Consultancy BV, Kempenarestraat 47, 2860, Sint-Katelijne-Waver, Belgium.
Vistoli G; Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, Via Mangiagalli, 25, 20133, Milano, Italy.
Beccari AR; EXSCALATE, Dompé Farmaceutici SpA, Via Tommaso de Amicis 95, 80123, Napoli, Italy. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Feb 23; Vol. 16 (1), pp. 21. Date of Electronic Publication: 2024 Feb 23.
Typ publikacji:: Journal Article

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Skocz do pozycji: 20.

Tytuł:: Reinvent 4: Modern AI-driven generative molecule design.
Autorzy:: Loeffler HH; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. .
He J; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Tibo A; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Janet JP; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Voronov A; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.
Mervin LH; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Cambridge, UK.
Engkvist O; Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Feb 21; Vol. 16 (1), pp. 20. Date of Electronic Publication: 2024 Feb 21.
Typ publikacji:: Journal Article

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