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Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1731, doi. 10.1007/s11030-021-10301-8
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- Article
Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1715, doi. 10.1007/s11030-021-10300-9
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Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1893, doi. 10.1007/s11030-021-10326-z
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Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1743, doi. 10.1007/s11030-021-10302-7
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- Article
Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1697, doi. 10.1007/s11030-021-10297-1
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Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M<sup>pro</sup>.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1645, doi. 10.1007/s11030-021-10298-0
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Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1675, doi. 10.1007/s11030-021-10296-2
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Recent trends in the chemistry of Sandmeyer reaction: a review.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1837, doi. 10.1007/s11030-021-10295-3
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An efficient domino strategy for synthesis of 3-substituted 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridine derivatives in water.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1663, doi. 10.1007/s11030-021-10294-4
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The role of folic acid in inducing of apoptosis by zinc(II) complex in ovary and cervix cancer cells.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1545, doi. 10.1007/s11030-021-10293-5
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Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1635, doi. 10.1007/s11030-021-10291-7
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Prediction of antischistosomal small molecules using machine learning in the era of big data.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1597, doi. 10.1007/s11030-021-10288-2
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A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1621, doi. 10.1007/s11030-021-10290-8
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Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1581, doi. 10.1007/s11030-021-10287-3
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Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His<sup>+</sup>CCl<sub>3</sub>CO<sub>2</sub><sup>−</sup>@PEG@SiO<sub>2</sub>–nano Fe<sub>3</sub>O<sub>4</sub>)
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1425, doi. 10.1007/s11030-021-10268-6
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Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1779, doi. 10.1007/s11030-021-10257-9
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Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1609, doi. 10.1007/s11030-021-10289-1
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Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1567, doi. 10.1007/s11030-021-10286-4
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Sulfonated magnetic sugarcane bagasse as an efficient natural polymer-based catalyst for the synthesis of nitrogen-containing heterocyclic rings in water.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1557, doi. 10.1007/s11030-021-10285-5
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5-Oxo-hexahydroquinoline and 5-oxo-tetrahydrocyclopentapyridine derivatives as promising antiproliferative agents with potential apoptosis-inducing capacity.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1481, doi. 10.1007/s11030-021-10281-9
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Synthesis, crystal structure, cholinesterase inhibitory activity, evaluation of insecticidal activities, and computational studies of new phosphonic acids.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1519, doi. 10.1007/s11030-021-10283-7
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EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1531, doi. 10.1007/s11030-021-10284-6
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Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer's disease.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1501, doi. 10.1007/s11030-021-10282-8
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Improved machine learning scoring functions for identification of Electrophorus electricus's acetylcholinesterase inhibitors.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1455, doi. 10.1007/s11030-021-10280-w
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Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1761, doi. 10.1007/s11030-021-10275-7
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Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1769, doi. 10.1007/s11030-021-10278-4
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Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1823, doi. 10.1007/s11030-021-10271-x
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Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performance organometallic nanocatalyst.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1441, doi. 10.1007/s11030-021-10269-5
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Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1411, doi. 10.1007/s11030-021-10267-7
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Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1399, doi. 10.1007/s11030-021-10263-x
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Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1383, doi. 10.1007/s11030-021-10260-0
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New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1373, doi. 10.1007/s11030-021-10259-7
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Discovery of ( ±)-3-(1H-pyrazol-1-yl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1357, doi. 10.1007/s11030-021-10258-8
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The role of machine learning method in the synthesis and biological ınvestigation of heterocyclic compounds.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1875, doi. 10.1007/s11030-021-10264-w
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Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents.
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- Molecular Diversity, 2022, v. 26, n. 3, p. 1345, doi. 10.1007/s11030-021-10238-y
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