Results 31 to 40 of about 50,348 (248)
Cumhuriyet Science Journal, 2023 Eight boron compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-311G(d) level in the water. Active sites of these compounds are determined using contour plots of frontier molecular orbital, molecular ...
Hilmi Ataseven, Koray Sayın
doaj +1 more source
ADMET and DMPK, 2014 The purpose of the study was to assess the stoichiometries of phosphate precipitates and determine the intrinsic solubilities, S0, of 25 basic drugs from their published solubility-pH profiles in the landmark study of Bergström et al.
Alex Avdeef
doaj +1 more source
Stereoselective Biotransformation: Transfer of Learning to Advance Drug Metabolism and Biocatalysis
Angewandte Chemie, EarlyView.Understanding stereoselective biotransformations has implications for predicting drug disposition and response and may also inspire novel biocatalytic and biomimetic strategies to address challenges in metabolite and API synthesis. ABSTRACT Chirality is an important determinant of drug action, as enantiomers can exhibit markedly different ...
Grace A. Okunlola, Godwin A. Aleku
wiley +2 more sources
Substitutions near the hemagglutinin receptor-binding site determine the antigenic evolution of influenza A H3N2 viruses in U.S. swine [PDF]
, 2014 Swine influenza A virus is an endemic and economically important pathogen in pigs, with the potential to infect other host species. The hemagglutinin (HA) protein is the primary target of protective immune responses and the major component in swine ...
A. L. Vincent +58 more
core +2 more sources
A novel in vitro serum stability assay for antibody therapeutics incorporating internal standards
mAbsAntibody-based therapeutics have demonstrated remarkable therapeutic benefit, but their susceptibility to biotransformation and degradation in the body can affect their safety, efficacy, and pharmacokinetic/pharmacodynamic (PK/PD) profiles.
Yihan Li +7 more
doaj +1 more source
Molecular similarity for machine learning in drug development : poster presentation [PDF]
, 2008 Poster presentation In pharmaceutical research and drug development, machine learning methods play an important role in virtual screening and ADME/Tox prediction.
Proschak, Ewgenij +2 more
core +1 more source
Suggested Improvements for Measurement of Equilibrium Solubility-pH of Ionizable Drugs
ADMET and DMPK, 2015 The accurate prediction of solubility of drug-like molecules is difficult, and perhaps a satisfactory general model is not yet available. The most cited challenge to good prediction has been the lack of enough high-quality and drug-relevant solubility ...
Alex Avdeef
doaj +1 more source
Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR
Hittite Journal of Science and Engineering, 2023 In the present study, new chalcone derivatives (5a–5f) obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported.
Özlem Gündoğdu
doaj +1 more source
SOME APPLICATIONS OF THE ADM FORMALISM [PDF]
Deserfest, 2006 14 pages, 1 figure, to appear in Deserfest: A celebration of the life and works of Stanley Deser, Ann Arbor, Michigan, April 2004, (World Scientific)
openaire +3 more sources
ADME-Space: a new tool for medicinal chemists to explore ADME properties [PDF]
Scientific Reports, 2017 AbstractWe introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successively, used as new molecular descriptors not ...
Bocci G. +5 more
openaire +4 more sources