ADMET profiling in drug discovery and development: perspectives of in silico, in vitro and integrated approaches
… Many in silico ADMET screening tools have neglected the prediction of properties that affect
the physiological-drug candidate interaction like stability, dissolution, cellular influx or efflux, …
the physiological-drug candidate interaction like stability, dissolution, cellular influx or efflux, …
Open access in silico tools to predict the ADMET profiling of drug candidates
S Kar, J Leszczynski - Expert opinion on drug discovery, 2020 - Taylor & Francis
… This is an Open access module highly suitable for rapid screening of ADMET profiles and
subsequent screening and prioritization of any NCEs [Citation52]. There are two major …
subsequent screening and prioritization of any NCEs [Citation52]. There are two major …
An in silico evaluation of the ADMET profile of the StreptomeDB database
F Ntie-Kang - Springerplus, 2013 - Springer
… Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound
… This paper presents an assessment of the “drug-likeness” and pharmacokinetic profile of > …
… This paper presents an assessment of the “drug-likeness” and pharmacokinetic profile of > …
… from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling
… profiling includes testing of acute algae, daphnia and fish toxicity, Ames test for mutagenicity
testing of … The ADMET prediction was used in this study to calculate the pharmacokinetics …
testing of … The ADMET prediction was used in this study to calculate the pharmacokinetics …
Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization
MP Gleeson, D Montanari - Expert Opinion on Drug Metabolism & …, 2012 - Taylor & Francis
… –excretion–toxicity (ADMET) profile. Large datasets of … computational ADMET models,
or so-called in silico models, … Experimental screening dominates this assessment process …
or so-called in silico models, … Experimental screening dominates this assessment process …
In silico tools and software to predict ADMET of new drug candidates
S Kar, K Roy, J Leszczynski - in silico methods for predicting drug toxicity, 2022 - Springer
… Realizing the importance of toxicity and ADME screening through in silico models for probable
drug candidates, drug databases integrated with drug-likeness and ADMET profiling have …
drug candidates, drug databases integrated with drug-likeness and ADMET profiling have …
ADMET profiling of geographically diverse phytochemical using chemoinformatic tools
… to evaluate their ADMET profile. We expect the present study to enable identification of few
… Thereby, in silico screening of 3105 phytocompounds belonging to geographically diverse …
… Thereby, in silico screening of 3105 phytocompounds belonging to geographically diverse …
Toward in silico structure-based ADMET prediction in drug discovery
G Moroy, VY Martiny, P Vayer, BO Villoutreix… - Drug discovery today, 2012 - Elsevier
… ADMET profile. Although a large variety of medium- and high-throughput in vitro ADMET …
We have shown that virtual screening and MD can be used to predict whether a compound …
We have shown that virtual screening and MD can be used to predict whether a compound …
Identification, characterization and in silico ADMET prediction of Roflumilast degradation products
MS Pinheiro, GM Viana, BAA Vieira… - … of Pharmaceutical and …, 2017 - Elsevier
… The metabolites produced for each DP, excluding DP-9, exhibited an ADMET profile, an
important indicator of undesirable ADMET properties. The DP metabolites from DP-1, DP-3, DP-…
important indicator of undesirable ADMET properties. The DP metabolites from DP-1, DP-3, DP-…
Use of in-silico assays to characterize the ADMET profile and identify potential therapeutic targets of fusarochromanone, a novel anti-cancer agent
MW El-Saadi, T Williams-Hart, BA Salvatore… - In silico …, 2015 - Springer
… in-silico assays to i) characterize an in-depth ADMET profile of … analogs were introduced
into ADMET Predictor Version 7.1 … , which are used to estimate ADMET properties. Calculated …
into ADMET Predictor Version 7.1 … , which are used to estimate ADMET properties. Calculated …
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