Results 181 to 190 of about 55,819 (261)

Target fishing: from "needle in haystack" to "precise guidance"--new technology, new strategy and new opportunity. [PDF]

Front Pharmacol
Chen J, Guo Y, Shao J, Guo M, Zhu X.
europepmc   +1 more source

cGAS-IFN-I responses by extracting nuclear DNA from dying cells via nucleocytosis. [PDF]

Nat Commun
Negishi H, Wada Y, Shirasaki Y, Hayashi T, Kubota Y, Iwasaki T, Kurosawa M, Ban T, Muto D, Suenaga Y, Kojima T, Matsuda Y, Irish SL, Dodo K, Suzuki T, Yamagishi M, Temizoz B, Yoshimori A, Kanai C, Nagasaki Y, Ohmuraya M, Tamura T, Iwama A, Inada T, Kuroda E, Kobiyama K, Toyama-Sorimachi N, Takekawa M, Coban C, Ishii KJ.   +29 more
europepmc   +1 more source

Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia. [PDF]

Sci Rep
Halder D, Banerjee S, Biswas S, Adhikari N, Ghosh B.   +4 more
europepmc   +1 more source

<i>In silico</i> based exploration of natural and synthetic antidiabetic compounds: A comprehensive review of computational approaches. [PDF]

ADMET DMPK
Maulana AF, Sriwidodo S, Maksum IP, Rukayadi Y.   +3 more
europepmc   +1 more source

Identification of a novel and high-affinity cyclic peptide targeting Keap1 for inflammation treatment by a combined virtual screening strategy. [PDF]

J Enzyme Inhib Med Chem
Gao S, Shi X, Yang S, Wang Y, Wang Q, Yang M.   +5 more
europepmc   +1 more source

Spatial relationships between the pharmacophores of endomorphin-2: a comparative study of stereoisomers

Open Chemistry, 2012
Leitgeb Balázs
doaj   +1 more source

AI-Augmented Iterative Screening of Libraries Against RNA Targets (AISLAR) Boosts Discovery of SAR-Tractable RNA Binders and Rational Analog Design. [PDF]

Small Sci
Hattori H, Otsu M, Imai K, Narahara M, Kondo J, Shino A, Morishita EC.   +6 more
europepmc   +1 more source

Chemoinformatics techniques for data mining in files of two-dimensional and three-dimensional chemical molecules [PDF]

, 2005
Willett, P.
core  

HyperPhS: a pharmacophore-guided multimodal representation framework for metabolic stability prediction through contrastive hypergraph learning. [PDF]

Bioinformatics
Liu X, Zhang N, Kang C, Ai C, Yang H, Tang J, Guo F.   +6 more
europepmc   +1 more source

Exploration of Natural Products for Targeting IDH1/2 Mutations in Acute Myeloid Leukemia Through Ligand-Based Pharmacophore Screening, Docking, ADME-T, and Molecular Dynamic Simulation Approaches. [PDF]

Bioinform Biol Insights
Das U, Regati DR, Kumar J, Sowdhamini R.
europepmc   +1 more source