Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries
C Selvaraj, I Chandra, SK Singh - Molecular diversity, 2021 - Springer
The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Developing new drug molecules to overcome …
development as intractable and hot research. Developing new drug molecules to overcome …
Cell permeability beyond the rule of 5
Drug discovery for difficult targets that have large and flat binding sites is often better suited
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …
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 …
Systems pharmacology in drug discovery and therapeutic insight for herbal medicines
Abstract Systems pharmacology is an emerging field that integrates systems biology and
pharmacology to advance the process of drug discovery, development and the …
pharmacology to advance the process of drug discovery, development and the …
Drug-permeability and transporter assays in Caco-2 and MDCK cell lines
DA Volpe - Future medicinal chemistry, 2011 - Taylor & Francis
The human colon adenocarcinoma Caco-2 and Madin–Darby canine kidney epithelial cell
lines provide in vitro tools to assess a drug's permeability and transporter interactions during …
lines provide in vitro tools to assess a drug's permeability and transporter interactions during …
Drug Discovery and Regulatory Considerations for Improving In Silico and In Vitro Predictions that Use Caco-2 as a Surrogate for Human Intestinal Permeability …
CA Larregieu, LZ Benet - The AAPS journal, 2013 - Springer
There is a growing need for highly accurate in silico and in vitro predictive models to
facilitate drug discovery and development. Results from in vitro permeation studies across …
facilitate drug discovery and development. Results from in vitro permeation studies across …
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 …
Multivariate analysis in the pharmaceutical industry: enabling process understanding and improvement in the PAT and QbD era
AP Ferreira, M Tobyn - Pharmaceutical development and …, 2015 - Taylor & Francis
In the pharmaceutical industry, chemometrics is rapidly establishing itself as a tool that can
be used at every step of product development and beyond: from early development to …
be used at every step of product development and beyond: from early development to …
General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal …
H Gonzalez-Diaz, S Arrasate… - Current topics in …, 2013 - ingentaconnect.com
In general perturbation methods starts with a known exact solution of a problem and add
“small” variation terms in order to approach to a solution for a related problem without known …
“small” variation terms in order to approach to a solution for a related problem without known …
Artificial intelligence-based quantitative structure–property relationship model for predicting human intestinal absorption of compounds with serotonergic activity
N Czub, J Szlęk, A Pacławski… - Molecular …, 2023 - ACS Publications
Oral medicines represent the largest pharmaceutical market area. To achieve a therapeutic
effect, a drug must penetrate the intestinal walls, the main absorption site for orally delivered …
effect, a drug must penetrate the intestinal walls, the main absorption site for orally delivered …