Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach
IM Kapetanovic - Chemico-biological interactions, 2008 - Elsevier
It is generally recognized that drug discovery and development are very time and resources
consuming processes. There is an ever growing effort to apply computational power to the …
consuming processes. There is an ever growing effort to apply computational power to the …
Free and open source software for computational chemistry education
After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …
review on free and open source software (FOSS) packages points out the existence of …
Self-supervised learning with chemistry-aware fragmentation for effective molecular property prediction
Molecular property prediction (MPP) is a crucial and fundamental task for AI-aided drug
discovery (AIDD). Recent studies have shown great promise of applying self-supervised …
discovery (AIDD). Recent studies have shown great promise of applying self-supervised …
Discovery of small-molecules targeting the CCL20/CCR6 axis as first-in-class inhibitors for inflammatory bowel diseases
MG Martina, C Giorgio, M Allodi, S Palese… - European Journal of …, 2022 - Elsevier
The CCL20/CCR6 axis is implicated in the migration of CCR6+ immune cells towards
CCL20, its sole ligand, whose expression is increased during inflammatory processes and is …
CCL20, its sole ligand, whose expression is increased during inflammatory processes and is …
Design, synthesis and biological evaluation of quinoxaline compounds as anti-HIV agents targeting reverse transcriptase enzyme
L Fabian, MT Porro, N Gomez, M Salvatori… - European Journal of …, 2020 - Elsevier
Infection by human immunodeficiency virus still represents a continuous serious concern
and a global threat to human health. Due to appearance of multi-resistant virus strains and …
and a global threat to human health. Due to appearance of multi-resistant virus strains and …
Computer-aided drug design of bioactive natural products
V Prachayasittikul, A Worachartcheewan… - Current Topics in …, 2015 - ingentaconnect.com
Natural products have been an integral part of sustaining civilizations because of their
medicinal properties. Past discoveries of bioactive natural products have relied on …
medicinal properties. Past discoveries of bioactive natural products have relied on …
MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening
N Sauton, D Lagorce, BO Villoutreix, MA Miteva - BMC bioinformatics, 2008 - Springer
Background The number of protein targets with a known or predicted tri-dimensional
structure and of drug-like chemical compounds is growing rapidly and so is the need for new …
structure and of drug-like chemical compounds is growing rapidly and so is the need for new …
Can open-source R&D reinvigorate drug research?
B Munos - Nature Reviews Drug Discovery, 2006 - nature.com
The low number of novel therapeutics approved by the US FDA in recent years continues to
cause great concern about productivity and declining innovation. Can open-source drug …
cause great concern about productivity and declining innovation. Can open-source drug …
Improving early drug discovery through ADME modelling: an overview
DS Wishart - Drugs in R & D, 2007 - Springer
Drug development is an intrinsically risky business. Like a high stakes poker game the entry
costs are high and the probability of winning is low. Indeed, only a tiny percentage of lead …
costs are high and the probability of winning is low. Indeed, only a tiny percentage of lead …
The chemfp project
A Dalke - Journal of cheminformatics, 2019 - Springer
The chemfp project has had four main goals:(1) promote the FPS format as a text-based
exchange format for dense binary cheminformatics fingerprints,(2) develop a high …
exchange format for dense binary cheminformatics fingerprints,(2) develop a high …