Works matching DE "COMPUTER-assisted drug design"
Results: 451
PbsNRs: predict the potential binders and scaffolds for nuclear receptors.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae710
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Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1
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GNINA 1.3: the next increment in molecular docking with deep learning.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00973-x
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Identification of Furin Protease Small-Molecule Inhibitor with a 1,3-Thiazol-2-ylaminosulfonyl Scaffold.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 273, doi. 10.3390/ph18020273
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Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 174, doi. 10.3390/ph18020174
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New strategies to enhance the efficiency and precision of drug discovery.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1550158
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Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1681, doi. 10.3390/ijms26041681
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Insight into molecular and mutational scrutiny of epilepsy associated gene Gabrg2 leading to novel computer-aided drug designing.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-91505-y
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计算机辅助药物设计用于化妆品植物源 功效原料筛选的建议.
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- China Surfactant Detergent & Cosmetics (1001-1803), 2019, v. 49, n. 4, p. 253, doi. 10.3969/j.issn.1001-1803.2019.04.010
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- Article
Focus on nanomedicine molecular science.
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- Science & Technology of Advanced Materials, 2016, v. 17, n. 1, p. 244, doi. 10.1080/14686996.2016.1181824
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Structure-guided discovery of novel dUTPase inhibitors with anti-Nocardia activity by computational design.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2411573
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Discovery of N-quinazolinone-4-hydroxy-2-quinolone-3-carboxamides as DNA gyrase B-targeted antibacterial agents.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2022, v. 37, n. 1, p. 1620, doi. 10.1080/14756366.2022.2084088
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Targeting Monoamine Oxidase B for the Treatment of Alzheimer's and Parkinson's Diseases Using Novel Inhibitors Identified Using an Integrated Approach of Machine Learning and Computer-Aided Drug Design.
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- Mathematics (2227-7390), 2023, v. 11, n. 6, p. 1464, doi. 10.3390/math11061464
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Targeting serotonin receptors with phytochemicals – an in-silico study.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-76329-6
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Molecule discovery and optimization via evolutionary swarm intelligence.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-75515-w
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Computational approach for drug discovery against Gardnerella vaginalis in quest for safer and effective treatments for bacterial vaginosis.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-68443-2
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AmberMDrun: A Scripting Tool for Running Amber MD in an Easy Way.
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- Biomolecules (2218-273X), 2023, v. 13, n. 4, p. 635, doi. 10.3390/biom13040635
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Molecular Property Prediction by Combining LSTM and GAT.
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- Biomolecules (2218-273X), 2023, v. 13, n. 3, p. 503, doi. 10.3390/biom13030503
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Computational Approaches to the Rational Design of Tubulin-Targeting Agents.
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- Biomolecules (2218-273X), 2023, v. 13, n. 2, p. 285, doi. 10.3390/biom13020285
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- Article
Progress and Impact of Latin American Natural Product Databases.
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- Biomolecules (2218-273X), 2022, v. 12, n. 9, p. 1202, doi. 10.3390/biom12091202
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Towards the De Novo Design of HIV-1 Protease Inhibitors Based on Natural Products.
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- Biomolecules (2218-273X), 2021, v. 11, n. 12, p. 1805, doi. 10.3390/biom11121805
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Current Approaches and Tools Used in Drug Development against Parkinson's Disease.
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- Biomolecules (2218-273X), 2021, v. 11, n. 6, p. 897, doi. 10.3390/biom11060897
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Computational Approaches for the Discovery and Development of Pharmacologically Active Natural Products.
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- 2021
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- Editorial
Computer-aided peptide-based drug design for inositol-requiring enzyme 1.
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- Basic & Clinical Cancer Research, 2022, v. 14, n. 4, p. 1
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Whole genome sequencing and rare variant analysis in essential tremor families.
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- PLoS ONE, 2019, v. 14, n. 8, p. 1, doi. 10.1371/journal.pone.0220512
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- Article
Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design.
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- PLoS ONE, 2019, v. 14, n. 5, p. 1, doi. 10.1371/journal.pone.0216132
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- Article
In silico search for an endogenous anti-Alzheimer's molecule — Screening amino acid metabolic pathways.
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- Canadian Journal of Chemistry, 2012, v. 90, n. 10, p. 865, doi. 10.1139/v2012-074
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- Article
A Case report of a continuous ambulatory drug delivery (CADD) pump to deliver opioid agonist treatment in an acute care setting.
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- Harm Reduction Journal, 2023, v. 20, n. 1, p. 1, doi. 10.1186/s12954-023-00813-x
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- Article
WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.
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- BMC Bioinformatics, 2014, v. 15, n. 1, p. 1, doi. 10.1186/1471-2105-15-159
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- Article
A region-based gene association study combined with a leave-one-out sensitivity analysis identifies SMG1 as a pancreatic cancer susceptibility gene.
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- PLoS Genetics, 2019, v. 15, n. 8, p. 1, doi. 10.1371/journal.pgen.1008344
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- Article
Boron clusters in medicinal chemistry: perspectives and problems.
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- Pure & Applied Chemistry, 2015, v. 87, n. 2, p. 173, doi. 10.1515/pac-2014-1007
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- Article
Design, in silico Evaluation, and Determination of Antitumor Activity of Potential Inhibitors Against Protein Kinases: Application to BCR-ABL Tyrosine Kinase.
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- Biochemistry (00062979), 2024, v. 89, n. 6, p. 1094, doi. 10.1134/S0006297924060099
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An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches.
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- Biomedicines, 2023, v. 11, n. 11, p. 3085, doi. 10.3390/biomedicines11113085
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COVID-19 and the Importance of Being Prepared: A Multidisciplinary Strategy for the Discovery of Antivirals to Combat Pandemics.
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- Biomedicines, 2022, v. 10, n. 6, p. 1342, doi. 10.3390/biomedicines10061342
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COMPUTER-AIDED DESIGN OF MOTOR DRIVER FOR SOLAR POWER PLANT.
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- Electronics & Control Systems, 2014, v. 1, n. 39, p. 37, doi. 10.18372/1990-5548.39.7328
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- Article
Tripterygium wilfordii derivative LLDT-8 targets CD2 in the treatment of rheumatoid arthritis.
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- Biomedical Reports, 2021, v. 15, n. 4, p. N.PAG, doi. 10.3892/br.2021.1457
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- Article
Computer-aided design of temozolomide derivatives based on alkylglycerone phosphate synthase structure with isothiocyanate and their pharmacokinetic/toxicity prediction and anti-tumor activity in vitro.
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- Biomedical Reports, 2018, v. 8, n. 3, p. 235, doi. 10.3892/br.2018.1051
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- Article
A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies.
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- ChemistryOpen, 2023, v. 12, n. 10, p. 1, doi. 10.1002/open.202300066
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- Article
REVEL and BayesDel outperform other in silico meta-predictors for clinical variant classification.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-49224-8
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- Article
Editorial: What does experimental pharmacology and drug discovery look like in 2035?
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1504817
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WWAD: the most comprehensive small molecule World Wide Approved Drug database of therapeutics.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1473279
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- Article
Decoys Selection in Benchmarking Datasets: Overview and Perspectives.
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- Frontiers in Pharmacology, 2018, p. 1, doi. 10.3389/fphar.2018.00011
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Editorial: Hot trends in computer-aided drug design techniques.
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- Frontiers in Cellular & Infection Microbiology, 2023, p. 01, doi. 10.3389/fcimb.2023.1149994
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Amelioration of high-fat diet (HFD) + CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico molecular modelling and in-vivo prediction.
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- 3 Biotech, 2022, v. 12, n. 7, p. 1, doi. 10.1007/s13205-022-03192-5
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- Article
Amelioration of high-fat diet (HFD) + CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico molecular modelling and in-vivo prediction.
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- 3 Biotech, 2022, v. 12, n. 7, p. 1, doi. 10.1007/s13205-022-03192-5
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- Article
A Novel Fireworks Algorithm for the Protein-Ligand Docking on the AutoDock.
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- Mobile Networks & Applications, 2021, v. 26, n. 2, p. 657, doi. 10.1007/s11036-019-01412-6
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Computer-aided drug design to generate a unique antibiotic family.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52797-2
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In silico construction of a focused fragment library facilitating exploration of chemical space**.
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- Molecular Informatics, 2024, v. 43, n. 3, p. 1, doi. 10.1002/minf.202300256
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- Article
GB‐score: Minimally designed machine learning scoring function based on distance‐weighted interatomic contact features.
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- Molecular Informatics, 2023, v. 42, n. 3, p. 1, doi. 10.1002/minf.202200135
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Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐body Interaction Docking Scoring Function (MBI‐score) Based on Utilizing Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native Protein‐ligand Complexes.
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- Molecular Informatics, 2022, v. 41, n. 8, p. 1, doi. 10.1002/minf.202100248
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- Article