Molecular dynamics-driven drug discovery: leaping forward with confidence.
Sign Up to like & getrecommendations! Published in 2017 at "Drug discovery today"
DOI: 10.1016/j.drudis.2016.11.001
Abstract: Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising… read more here.
Keywords: molecular dynamics; drug; discovery; driven drug ... See more keywords
A self-powered battery-driven drug delivery device that can function as a micromotor and galvanically actuate localized payload release
Sign Up to like & getrecommendations! Published in 2019 at "Nano Energy"
DOI: 10.1016/j.nanoen.2019.104120
Abstract: Abstract Most drug delivery vehicles lack thrust that propels them to disease sites for payload delivery. Herein, a microrod comprising a zinc (Zn) core and a positively-charged poly(3,4-ethylenedioxythiophene) (PEDOT+) shell incorporating an anionic model drug,… read more here.
Keywords: drug delivery; delivery; drug; battery driven ... See more keywords
AI-Driven Drug Discovery for Rare Diseases
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.4c01966
Abstract: Rare diseases (RDs), affecting 300 million people globally, present a daunting public health challenge characterized by complexity, limited treatment options, and diagnostic hurdles. Despite legislative efforts, such as the 1983 US Orphan Drug Act, more… read more here.
Keywords: rare diseases; drug discovery; drug; medicine ... See more keywords
Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.0c01863
Abstract: The acetylcholinesterase (AChE) inhibitors remain key therapeutic drugs for the treatment of Alzheimer's disease (AD). However, the low-safety window limits their maximum therapeutic benefits. Here, a novel kinetics-driven drug design strategy was employed to discover… read more here.
Keywords: acetylcholinesterase; drug design; drug; driven drug ... See more keywords
Identification of a Novel Indolizine RORγT Inverse Agonist Using the AI-Driven Drug Design Platform.
Sign Up to like & getrecommendations! Published in 2025 at "ACS medicinal chemistry letters"
DOI: 10.1021/acsmedchemlett.4c00595
Abstract: Automated multiparameter optimization (MPO) at the point of initial drug design is a powerful emerging approach to improve and expedite drug development. We employed the AI-driven drug design (AIDD) platform to design novel RORγT ligands… read more here.
Keywords: drug design; ror; drug; platform ... See more keywords
Emerging Approaches in Data-Driven Drug Discovery for Rare Diseases.
Sign Up to like & getrecommendations! Published in 2025 at "Current drug metabolism"
DOI: 10.2174/0113892002383220250729100138
Abstract: Rare diseases present unique challenges in drug discovery and development, primarily due to small patient populations, limited clinical data, and significant variability in disease mechanisms. The primary objective of this review is to examine the… read more here.
Keywords: rare diseases; drug discovery; drug; data driven ... See more keywords
Integrating metabolomics, bionics, and culturomics to study probiotics-driven drug metabolism
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2023.1047863
Abstract: Many drugs have been shown to be metabolized by the human gut microbiome, but probiotic-driven drug-metabolizing capacity is rarely explored. Here, we developed an integrated metabolomics, culturomics, and bionics framework for systematically studying probiotics-driven drug… read more here.
Keywords: drug metabolism; gut microbiome; driven drug; drug ... See more keywords