[HTML][HTML] Role of computer-aided drug design in modern drug discovery

SJY Macalino, V Gosu, S Hong, S Choi - Archives of pharmacal research, 2015 - Springer
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

Artificial intelligence: Machine learning approach for screening large database and drug discovery

PP Parvatikar, S Patil, K Khaparkhuntikar, S Patil… - Antiviral Research, 2023 - Elsevier
Recent research in drug discovery dealing with many faces difficulties, including
development of new drugs during disease outbreak and drug resistance due to rapidly …

FAF-Drugs3: a web server for compound property calculation and chemical library design

D Lagorce, O Sperandio, JB Baell… - Nucleic acids …, 2015 - academic.oup.com
Drug attrition late in preclinical or clinical development is a serious economic problem in the
field of drug discovery. These problems can be linked, in part, to the quality of the compound …

Probing the links between in vitro potency, ADMET and physicochemical parameters

MP Gleeson, A Hersey, D Montanari… - Nature reviews Drug …, 2011 - nature.com
A common underlying assumption in current drug discovery strategies is that compounds
with higher in vitro potency at their target (s) have greater potential to translate into …

[HTML][HTML] Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

D Lagorce, D Douguet, MA Miteva, BO Villoutreix - Scientific reports, 2017 - nature.com
The modulation of PPIs by low molecular weight chemical compounds, particularly by orally
bioavailable molecules, would be very valuable in numerous disease indications. However …

Blood–brain barrier models and their relevance for a successful development of CNS drug delivery systems: a review

J Bicker, G Alves, A Fortuna, A Falcão - European Journal of Pharmaceutics …, 2014 - Elsevier
During the research and development of new drugs directed at the central nervous system,
there is a considerable attrition rate caused by their hampered access to the brain by the …

In vitro models of the blood-brain barrier

I Wilhelm, C Fazakas, I Krizbai - Acta neurobiologiae experimentalis, 2011 - ane.pl
The blood-brain barrier (BBB) is an active interface between the circulation and the central
nervous system (CNS) with a dual function: the barrier function restricts the transport from …

[HTML][HTML] Multifunctional polymeric nanoplatforms for brain diseases diagnosis, therapy and theranostics

S Shakeri, M Ashrafizadeh, A Zarrabi, R Roghanian… - Biomedicines, 2020 - mdpi.com
The blood–brain barrier (BBB) acts as a barrier to prevent the central nervous system (CNS)
from damage by substances that originate from the blood circulation. The BBB limits drug …

Discovery of small molecule splicing modulators of survival motor neuron-2 (SMN2) for the treatment of spinal muscular atrophy (SMA)

AK Cheung, B Hurley, R Kerrigan, L Shu, DN Chin… - 2018 - ACS Publications
Spinal muscular atrophy (SMA), a rare neuromuscular disorder, is the leading genetic cause
of death in infants and toddlers. SMA is caused by the deletion or a loss of function mutation …

[HTML][HTML] Understanding drug delivery to the brain using liposome-based strategies: Studies that provide mechanistic insights are essential

F Juhairiyah, ECM de Lange - The AAPS Journal, 2021 - Springer
Brain drug delivery may be restricted by the blood-brain barrier (BBB), and enhancement by
liposome-based drug delivery strategies has been investigated. As access to the human …