Works matching IS 13811991 AND DT 2024 AND VI 28 AND IP 4
Results: 51
AI and ML for small molecule drug discovery in the big data era II.
- Published in:
- 2024
- By:
- Publication type:
- Editorial
Identification of mycobacterial Thymidylate kinase inhibitors: a comprehensive pharmacophore, machine learning, molecular docking, and molecular dynamics simulation studies.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1947, doi. 10.1007/s11030-024-10967-w
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- Publication type:
- Article
Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2345, doi. 10.1007/s11030-024-10966-x
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- Publication type:
- Article
Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2331, doi. 10.1007/s11030-024-10960-3
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- Publication type:
- Article
Prediction of Mycobacterium tuberculosis cell wall permeability using machine learning methods.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2317, doi. 10.1007/s11030-024-10952-3
- By:
- Publication type:
- Article
MolGC: molecular geometry comparator algorithm for bond length mean absolute error computation on molecules.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1925, doi. 10.1007/s11030-024-10945-2
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- Publication type:
- Article
Application progress of deep generative models in de novo drug design.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2411, doi. 10.1007/s11030-024-10942-5
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- Publication type:
- Article
PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2301, doi. 10.1007/s11030-024-10937-2
- By:
- Publication type:
- Article
Construction of IRAK4 inhibitor activity prediction model based on machine learning.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2289, doi. 10.1007/s11030-024-10926-5
- By:
- Publication type:
- Article
Exploring putative drug properties associated with TNF-alpha inhibition and identification of potential targets in cardiovascular disease using machine learning-assisted QSAR modeling and virtual reverse pharmacology approach.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2263, doi. 10.1007/s11030-024-10921-w
- By:
- Publication type:
- Article
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2245, doi. 10.1007/s11030-024-10916-7
- By:
- Publication type:
- Article
Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2229, doi. 10.1007/s11030-024-10914-9
- By:
- Publication type:
- Article
One-pot synthesis, characterization and antiviral properties of new benzenesulfonamide-based spirothiazolidinones.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2681, doi. 10.1007/s11030-024-10912-x
- By:
- Publication type:
- Article
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2217, doi. 10.1007/s11030-024-10905-w
- By:
- Publication type:
- Article
Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2197, doi. 10.1007/s11030-024-10903-y
- By:
- Publication type:
- Article
A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2177, doi. 10.1007/s11030-024-10851-7
- By:
- Publication type:
- Article
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2163, doi. 10.1007/s11030-024-10839-3
- By:
- Publication type:
- Article
MLASM: Machine learning based prediction of anticancer small molecules.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2153, doi. 10.1007/s11030-024-10823-x
- By:
- Publication type:
- Article
Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2135, doi. 10.1007/s11030-024-10809-9
- By:
- Publication type:
- Article
Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2119, doi. 10.1007/s11030-024-10806-y
- By:
- Publication type:
- Article
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1907, doi. 10.1007/s11030-023-10799-0
- By:
- Publication type:
- Article
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2099, doi. 10.1007/s11030-023-10782-9
- By:
- Publication type:
- Article
Deep learning algorithms applied to computational chemistry.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2375, doi. 10.1007/s11030-023-10771-y
- By:
- Publication type:
- Article
Classification models for predicting the bioactivity of pan-TRK inhibitors and SAR analysis.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2077, doi. 10.1007/s11030-023-10735-2
- By:
- Publication type:
- Article
Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2365, doi. 10.1007/s11030-023-10718-3
- By:
- Publication type:
- Article
FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2065, doi. 10.1007/s11030-023-10714-7
- By:
- Publication type:
- Article
Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1889, doi. 10.1007/s11030-023-10710-x
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- Publication type:
- Article
Data mining and molecular dynamics analysis to detect HIV-1 reverse transcriptase RNase H activity inhibitor.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1869, doi. 10.1007/s11030-023-10707-6
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- Publication type:
- Article
In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2667, doi. 10.1007/s11030-023-10704-9
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- Publication type:
- Article
In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2651, doi. 10.1007/s11030-023-10703-w
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- Publication type:
- Article
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2637, doi. 10.1007/s11030-023-10702-x
- By:
- Publication type:
- Article
Synthesis, and biological evaluation of EGFR/HER2-NAMPT conjugates for tumor treatment.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2617, doi. 10.1007/s11030-023-10701-y
- By:
- Publication type:
- Article
Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2603, doi. 10.1007/s11030-023-10700-z
- By:
- Publication type:
- Article
An updated literature on BRAF inhibitors (2018–2023).
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2689, doi. 10.1007/s11030-023-10699-3
- By:
- Publication type:
- Article
Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2583, doi. 10.1007/s11030-023-10698-4
- By:
- Publication type:
- Article
Probing the origins of programmed death ligand-1 inhibition by implementing machine learning-assisted sequential virtual screening techniques.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2449, doi. 10.1007/s11030-023-10697-5
- By:
- Publication type:
- Article
Machine learning-based classification models for non-covalent Bruton's tyrosine kinase inhibitors: predictive ability and interpretability.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2429, doi. 10.1007/s11030-023-10696-6
- By:
- Publication type:
- Article
Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2563, doi. 10.1007/s11030-023-10695-7
- By:
- Publication type:
- Article
Elucidating the functional impact of G137V and G144R variants in Maroteaux Lamy's Syndrome by Molecular Dynamics Simulation.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2049, doi. 10.1007/s11030-023-10694-8
- By:
- Publication type:
- Article
Prediction of Rab5B inhibitors through integrative in silico techniques.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2547, doi. 10.1007/s11030-023-10693-9
- By:
- Publication type:
- Article
Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2513, doi. 10.1007/s11030-023-10692-w
- By:
- Publication type:
- Article
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2495, doi. 10.1007/s11030-023-10691-x
- By:
- Publication type:
- Article
Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1849, doi. 10.1007/s11030-023-10690-y
- By:
- Publication type:
- Article
You must be flexible enough to be trained, Mr. Dynamics simulator.
- Published in:
- 2024
- By:
- Publication type:
- Letter
Bioinspired thiazolo-[2,3-b] quinazolin-6-one derivatives as potent anti-cancer agents targeting EGFR: their biological evaluations and in silico assessment.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2479, doi. 10.1007/s11030-023-10688-6
- By:
- Publication type:
- Article
Scoparone chemical modification into semi-synthetic analogues featuring 3-substitution for their anti-inflammatory activity.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2467, doi. 10.1007/s11030-023-10687-7
- By:
- Publication type:
- Article
A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2033, doi. 10.1007/s11030-023-10649-z
- By:
- Publication type:
- Article
Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 2013, doi. 10.1007/s11030-023-10645-3
- By:
- Publication type:
- Article
Classification of FLT3 inhibitors and SAR analysis by machine learning methods.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1995, doi. 10.1007/s11030-023-10640-8
- By:
- Publication type:
- Article
Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches.
- Published in:
- Molecular Diversity, 2024, v. 28, n. 4, p. 1983, doi. 10.1007/s11030-023-10638-2
- By:
- Publication type:
- Article