Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
Diffusion and Flux Improvement of Drugs through Complexation
Improving the solubility and permeability of drugs via cocrystallization is an important theme
in crystal engineering with practical applications for the discovery and development of high …
in crystal engineering with practical applications for the discovery and development of high …
[HTML][HTML] Best practices in current models mimicking drug permeability in the gastrointestinal tract-An UNGAP review
The absorption of orally administered drug products is a complex, dynamic process,
dependant on a range of biopharmaceutical properties; notably the aqueous solubility of a …
dependant on a range of biopharmaceutical properties; notably the aqueous solubility of a …
[HTML][HTML] Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability
Membrane permeability plays an important role in oral drug absorption. Caco-2 and Madin-
Darby Canine Kidney (MDCK) cell culture systems have been widely used for assessing …
Darby Canine Kidney (MDCK) cell culture systems have been widely used for assessing …
Design, synthesis, and biological evaluation of quinazolin-4-one-based hydroxamic acids as dual PI3K/HDAC inhibitors
A series of quinazolin-4-one based hydroxamic acids was rationally designed and
synthesized as novel dual PI3K/HDAC inhibitors by incorporating an HDAC pharmacophore …
synthesized as novel dual PI3K/HDAC inhibitors by incorporating an HDAC pharmacophore …
[HTML][HTML] Commercially available cell-free permeability tests for industrial drug development: increased sustainability through reduction of in vivo studies
AC Jacobsen, S Visentin, C Butnarasu, PC Stein… - Pharmaceutics, 2023 - mdpi.com
Replacing in vivo with in vitro studies can increase sustainability in the development of
medicines. This principle has already been applied in the biowaiver approach based on the …
medicines. This principle has already been applied in the biowaiver approach based on the …
A widely-applicable high-throughput cellular thermal shift assay (CETSA) using split Nano Luciferase
Assessment of the interactions between a drug and its protein target in a physiologically
relevant cellular environment constitutes a major challenge in the pre-clinical drug discovery …
relevant cellular environment constitutes a major challenge in the pre-clinical drug discovery …
How do oral insecticidal compounds cross the insect midgut epithelium?
The use of oral insecticidal molecules (small molecules, peptides, dsRNA) via spray or plant
mediated applications represents an efficient way to manage damaging insect species. With …
mediated applications represents an efficient way to manage damaging insect species. With …
[HTML][HTML] Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates
Permeability assessment of small molecules through the blood-brain barrier (BBB) plays a
significant role in the development of effective central nervous system (CNS) drug …
significant role in the development of effective central nervous system (CNS) drug …