A journey from molecule to physiology and in silico tools for drug discovery targeting the transient receptor potential vanilloid type 1 (TRPV1) channel
CA Amaya-Rodriguez, K Carvajal-Zamorano… - Frontiers in …, 2024 - frontiersin.org
The heat and capsaicin receptor TRPV1 channel is widely expressed in nerve terminals of
dorsal root ganglia (DRGs) and trigeminal ganglia innervating the body and face …
dorsal root ganglia (DRGs) and trigeminal ganglia innervating the body and face …
ChemoDOTS: a web server to design chemistry-driven focused libraries
L Hoffer, G Charifi-Hoareau, S Barelier… - Nucleic Acids …, 2024 - academic.oup.com
In drug discovery, the successful optimization of an initial hit compound into a lead molecule
requires multiple cycles of chemical modification. Consequently, there is a need to efficiently …
requires multiple cycles of chemical modification. Consequently, there is a need to efficiently …
De novo generated combinatorial library design
Artificial intelligence (AI) contributes new methods for designing compounds in drug
discovery, ranging from de novo design models suggesting new molecular structures or …
discovery, ranging from de novo design models suggesting new molecular structures or …
Chemical Predictive Modelling and Natural Product‐based Divergent Synthesis–Design of Type B PPAPs with Nanomolar Activities against MRSA
P Peslalz, A Vorbach, A Bleisch… - … A European Journal, 2024 - Wiley Online Library
In response to the pressing global challenge of antibiotic resistance, time efficient design
and synthesis of novel antibiotics are of immense need. Polycyclic polyprenylated …
and synthesis of novel antibiotics are of immense need. Polycyclic polyprenylated …
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces
SMN Hönig, F Flachsenberg, C Ehrt… - Journal of Computer …, 2024 - Springer
The growing size of make-on-demand chemical libraries is posing new challenges to
cheminformatics. These ultra-large chemical libraries became too large for exhaustive …
cheminformatics. These ultra-large chemical libraries became too large for exhaustive …
Artificial Intelligence in Drug Research—A New Wave of Innovation in Drug Discovery
Artificial intelligence plays a prominent role in the drug discovery process, from the
development of synthetic medications to the discovery of lead phytochemicals from plants …
development of synthetic medications to the discovery of lead phytochemicals from plants …