Search Results - "Petrauskas, Alanas"

Ionization-specific prediction of blood-brain permeability by Lanevskij, Kiril, Japertas, Pranas, Didziapetris, Remigijus, Petrauskas, Alanas

“…This study presents a mechanistic QSAR analysis of passive blood-brain barrier permeability of drugs and drug-like compounds in rats and mice. The experimental…”
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Classification Analysis of P-Glycoprotein Substrate Specificity by Didziapetris, Remigijus, Japertas, Pranas, Avdeef, Alex, Petrauskas, Alanas

“…Prediction of P-glycoprotein substrate specificity (SPGP) can be viewed as a constituent part of a compound's "pharmaceutical profiling" in drug design. This…”
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Classification structure-activity relations (C-SAR) in prediction of human intestinal absorption by Zmuidinavicius, Donatas, Didziapetris, Remigijus, Japertas, Pranas, Avdeef, Alex, Petrauskas, Alanas

“…AB/HIA is a "soft" filter for identifying compounds with poor intestinal membrane permeability. The analyzed data set included over 1000 drug-like compounds…”
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Progress in toxinformatics: the challenge of predicting acute toxicity by Zmuidinavicius, Donatas, Japertas, Pranas, Petrauskas, Alanas, Didziapetris, Remigijus

“…Historically, acute toxicity based on LC(50) and LD(50) tests has been analyzed using various quantitative structure-activity relationships (QSARs). The…”
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Ionization-specific analysis of human intestinal absorption by Reynolds, Derek P, Lanevskij, Kiril, Japertas, Pranas, Didziapetris, Remigijus, Petrauskas, Alanas

“…This study presents a mechanistic QSAR analysis of human intestinal absorption of drugs and drug-like compounds using a data set of 567 %HIA values…”
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Ionization-Specific QSAR Models of Blood-Brain Penetration of Drugs by Lanevskij, Kiril, Japertas, Pranas, Didziapetris, Remigijus, Petrauskas, Alanas

“…This study presents a mechanistic QSAR (quantitative structure–activity relationship) analysis of blood–brain barrier (BBB) penetration of drugs and drug‐like…”
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In silico technology for identification of potentially toxic compounds in drug discovery by Japertas, Pranas, Didziapetris, Remigijus, Petrauskas, Alanas

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Substructure versus Whole-molecule Approaches for Calculating Log P by Mannhold, Raimund, Petrauskas, Alanas

“…The validity of log P calculations is checked for the substructure methods CLOGP, KOWWIN, and AB/logP and the whole‐molecule method SciLogP via experimental…”
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Fragmental Methods in the Design of New Compounds. Applications of The Advanced Algorithm Builder by Japertas, Pranas, Didziapetris, Remigijus, Petrauskas, Alanas

“…Fragmental methods (FMs) have great potential in many practical areas related to the design of new lead compounds. Advanced Algorithm BuilderTM (AAB) is a new…”
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Hydrophobicity of beta-lactam antibiotics. Explanation and prediction of their behaviour in various partitioning solvent systems and reversed-phase chromatography by Petrauskas, A A, Svedas, V K

“…beta-Lactam antibiotics tend to undergo self-association in hydrophilic organic solvents, which leads to a strong dependence of their experimentally observable…”
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Increased nucleophile reactivity of amino acid beta-naphthylamides in alpha-chymotrypsin-catalyzed peptide synthesis by Gololobov MYu, Petrauskas, A, Pauliukonis, R, Koschke, V, Borisov, I L, Svedas, V

“…Alpha-chymotrypsin-catalyzed acyl transfer from Boc-L-MetONp, Ac-L-TyrOEt, Bz-L-TyrOMe, Mal-L-PheOMe to the C-protected amino acids (L-AlaNH2, L-LeuNH2,…”
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