The whole is bigger than the sum of its parts: drug transport in the context of two membranes with active efflux
VV Rybenkov, HI Zgurskaya, C Ganguly… - Chemical …, 2021 - ACS Publications
Cell envelope plays a dual role in the life of bacteria by simultaneously protecting it from a
hostile environment and facilitating access to beneficial molecules. At the heart of this ability …
hostile environment and facilitating access to beneficial molecules. At the heart of this ability …
ADMET-score–a comprehensive scoring function for evaluation of chemical drug-likeness
L Guan, H Yang, Y Cai, L Sun, P Di, W Li, G Liu… - …, 2019 - pubs.rsc.org
Chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET), play key
roles in drug discovery and development. A high-quality drug candidate should not only …
roles in drug discovery and development. A high-quality drug candidate should not only …
IMPPAT: A curated database of I ndian M edicinal P lants, P hytochemistry A nd T herapeutics
Phytochemicals of medicinal plants encompass a diverse chemical space for drug
discovery. India is rich with a flora of indigenous medicinal plants that have been used for …
discovery. India is rich with a flora of indigenous medicinal plants that have been used for …
admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties
Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key
roles in the discovery/development of drugs, pesticides, food additives, consumer products …
roles in the discovery/development of drugs, pesticides, food additives, consumer products …
ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting
The Caco-2 cell monolayer model is a popular surrogate in predicting the in vitro human
intestinal permeability of a drug due to its morphological and functional similarity with human …
intestinal permeability of a drug due to its morphological and functional similarity with human …
Ecotoxicological QSTR and QSTTR modeling for the prediction of acute oral toxicity of pesticides against multiple avian species
The ever-increasing use of pesticides in response to the rising agricultural demand has
threatened the existence of nontarget organisms like avian species, disrupting the global …
threatened the existence of nontarget organisms like avian species, disrupting the global …
Challenges with multi-objective QSAR in drug discovery
G Lambrinidis, A Tsantili-Kakoulidou - Expert opinion on drug …, 2018 - Taylor & Francis
Introduction: The complexity in the drug discovery pipeline, in combination with the
exponential growth of experimental and computational data, the technological …
exponential growth of experimental and computational data, the technological …
Discovering health benefits of phytochemicals with integrated analysis of the molecular network, chemical properties and ethnopharmacological evidence
Identifying the health benefits of phytochemicals is an essential step in drug and functional
food development. While many in vitro screening methods have been developed to identify …
food development. While many in vitro screening methods have been developed to identify …
Decision trees to characterise the roles of permeability and solubility on the prediction of oral absorption
Oral absorption of compounds depends on many physiological, physiochemical and
formulation factors. Two important properties that govern oral absorption are in vitro …
formulation factors. Two important properties that govern oral absorption are in vitro …
Reliable prediction of Caco-2 permeability by supervised recursive machine learning approaches
G Falcón-Cano, C Molina, MÁ Cabrera-Pérez - Pharmaceutics, 2022 - mdpi.com
The heterogeneity of the Caco-2 cell line and differences in experimental protocols for
permeability assessment using this cell-based method have resulted in the high variability of …
permeability assessment using this cell-based method have resulted in the high variability of …