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Modeling of hydrogen bonds in monohydrated 2,4-dithiothymine: an ab initio and AIM study.A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor.Prediction of compounds with specific pharmacodynamic, pharmacokinetic or toxicological property by statistical learning methods.Stimulation of N--glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair.Application of support vector machines to in silico prediction of cytochrome p450 enzyme substrates and inhibitors.Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.Copper-catalyzed decarboxylative cross-coupling of alkynyl carboxylic acids with aryl halides.Theoretical investigations on the thermal decomposition mechanism of 5-hydroxy-6-hydroperoxy-5,6-dihydrothymidine in water.Mechanism insight into the cyanide-catalyzed benzoin condensation: a density functional theory study.Molecular dynamics and density functional theory studies of substrate binding and catalysis of human brain aspartoacylase.Mechanisms of norbornadiene dimerization to Binor-S using cationic Co(I), Rh(I), and Ir(I) catalysts.Self-assembly of discrete homochiral, helical, hydrogen-bonded nanocages: from vesicles to microspheres and tubules capable of gelating solvents.Theoretical studies on the thermodynamics and kinetics of the N-glycosidic bond cleavage in deoxythymidine glycol.Effects of substituent and leaving group on the gas-phase SN2 reactions of phenoxides with halomethanes: a DFT investigation.Density functional theory studies on the structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole.Ab initio studies for the photodissociation mechanism of hydroxyacetone.Substituent effect on the acid-promoted hydrolysis of 2-aryloxazolin-5-one: normal vs reverse.Prediction of torsade-causing potential of drugs by support vector machine approach.A theoretical study of solvent effects on tautomerism and electronic absorption spectra of 3-hydroxy-2-mercaptopyridine and 2,3-dihydroxypyridine.In silico prediction of spleen tyrosine kinase inhibitors using machine learning approaches and an optimized molecular descriptor subset generated by recursive feature elimination method.Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods.In silico prediction and screening of gamma-secretase inhibitors by molecular descriptors and machine learning methods.Prediction of novel and selective TNF-alpha converting enzyme (TACE) inhibitors and characterization of correlative molecular descriptors by machine learning approaches.Prediction of antibacterial compounds by machine learning approaches.Prediction of factor Xa inhibitors by machine learning methods.Prediction of P-glycoprotein substrates by a support vector machine approach.Medium effects on the 1,3-dipolar cycloaddition of pyridazinium dicyanomethanide with ethyl vinyl ketone in pure and mixed solvents from QM/MM simulations.Theoretical studies on the water-assisted hydrolysis of N,N-dimethyl-N'-(2',3'-dideoxy-3'-thiacytidine) formamidine with three water molecules.Evaluation of virtual screening performance of support vector machines trained by sparsely distributed active compounds.Theoretical study of the acid-promoted hydrolysis of oxazolin-5-one: a microhydration model.DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water.A computational study on the mechanism for the chemical fixation of nitric oxide leading to 1,2,3-oxadiazole 3-oxide.Computational study on the aminolysis of beta-hydroxy-alpha,beta-unsaturated ester via the favorable path including the formation of alpha-oxo ketene intermediate.Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: water-assisted mechanism and cluster-continuum model.Computational studies on the dimers and the thermal dimerization of norbornadiene.Effect of molecular descriptor feature selection in support vector machine classification of pharmacokinetic and toxicological properties of chemical agents.Microsolvated Model for the Kinetics and Thermodynamics of Glycosidic Bond Dissociative Cleavage of Nucleoside D4G.The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations.Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (H n XO-; X = N, P, As, O, S, Se, F, Cl, Br; n = 0-2): a theoretical G2(+)M study.Cu-catalysed direct C-H (hetero)arylation of [1,2,4]triazolo[4,3-a]pyridine to construct deep-blue-emitting luminophores.
P50
Q31032177-5D730B5D-B53C-4730-A7DE-1EA38B0C3842Q33316422-B463B47B-B60D-4917-AB9E-92B11B4C0B97Q36448801-13729DEF-94E3-42E9-A71E-0742065F1EB0Q39238812-599FF097-632F-45DE-9687-E7988EF001E0Q40296339-8909B0A6-E81F-4EDF-9553-6FF6DE130932Q40348573-80DD92D8-6C73-40CE-B71D-9E568EA82A20Q42837062-1A7C96CA-01C7-46DE-A233-918DFEF9DE12Q42907884-9143EE80-1A2E-45E4-8554-D199662831B1Q42925129-32990471-5725-4418-BFBB-0A7592302C9EQ43130755-103CC583-FC8C-4A98-B577-F5645039689EQ43148578-2C46898F-5FCD-45A2-96B8-7AF7973C14A3Q43196739-BFB67172-B016-4D17-B7F4-836926737693Q43283226-C2261B02-72B5-4E1D-9ABA-FE7E459196A4Q43284978-DEB9617F-580F-4478-A61D-12AFB7877575Q44125912-500231A7-C71A-4607-BD15-2DAA5486EAC5Q44421595-D811A329-D4EE-4D65-A906-02063BB850BCQ44726683-C3C86F2F-726F-47C4-9085-6DE653B3E8BCQ44771784-10D5F6E1-A56D-4C9C-9429-564F60310ABCQ45076427-B6D7D054-892B-44F5-90D5-DB8420200159Q45959612-14F79E40-4038-49A4-B30D-57DE018921D3Q45963190-59BA4620-717C-4AE0-B5C4-D994CA9A1FD3Q45963383-6BBD0FCF-63EE-4075-A336-2F24350ED9F0Q45963486-A9789B19-8024-4073-B4A1-AA103D69CACAQ45964288-07D780F4-EFF8-425C-90EB-8DE56BD5C19BQ45965422-C3080DB5-15CE-41B3-95D8-557062A50ECFQ45966716-10300A93-A69E-43E1-ABDE-F1B69CA14474Q46023101-784DEEFD-5162-4FA9-A872-369AD9B622F4Q46211185-ACAF2450-D3D2-44C4-AC28-FFF097468FBAQ46366065-4BD5FAD8-E2B7-4175-87A7-8171F86CB68DQ46445866-2E1201D8-1100-48D4-9F7A-B65A7FC188BAQ46478970-33796E04-D53C-4831-98DF-1BBE81256778Q46550260-E8DC3BF6-80B1-4CFA-8AD2-C0FBE5C27B8AQ46652733-6435CFAF-4D73-46F8-AA83-79D1670C5EFAQ46831373-06CD2168-E56C-4939-A044-1B5FC0893617Q46854892-251028D2-26AC-4CC2-93DC-8027713282A3Q47406031-0F3C1CE7-DFE7-4AAE-A203-1B51860CDC0FQ47724562-052289B0-5C79-4040-97AC-EC4D3FCD67BFQ48028676-47948A42-D8EE-4FDB-941F-6EB3B80CEC20Q48171188-CF0D7A4E-6A50-4A13-82E0-442B1A49D5B0Q50215339-858F4CD6-0648-46AD-B742-C3AD461EE445
P50
description
hulumtuese
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researcher
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wetenschapper
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հետազոտող
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Ying Xue
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prefLabel
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P1053
E-2856-2010
P106
P21
P2456
P31
P3829
P496
0000-0002-3053-5837
P569
2000-01-01T00:00:00Z