Results 111 to 120 of about 26,392 (248)

Strategic Key Performance Indicators for AI in Lead Optimization [PDF]

ChemMedChem
As AI becomes an integral assistant in lead optimization, measuring its true value requires a shift from technical metrics to strategic key performance indicators (KPIs). This perspective from the EFMC2 initiative recommends specific, impact‐oriented KPIs to objectively assess how digital tools enhance decision‐making and impact top‐line results.
Theis T, Flohr S, Binch H, Czechtizky W, Chudyk E, Klein M, Krier M, von Nussbaum F.   +7 more
europepmc   +2 more sources

Variation in the Chemical Composition of Endemic Specimens of Hedychium coronarium J. Koenig from the Amazon and In Silico Investigation of the ADME/Tox Properties of the Major Compounds [PDF]

, 2023
Jorddy Neves Cruz, Mozaniel Santana de Oliveira, Márcia Moraes Cascaes, Suraj N. Mali, Srushti Tambe, Cleydson B. R. Santos, Maria das Graças B. Zoghbi, Eloísa Helena de Aguiar Andrade   +7 more
openalex   +1 more source

Synthesis, Biological Evaluation, and Theoretical Study of Indenoquinolinylphosphine Oxide Derivatives as Topoisomerase 1 Inhibitors and Antiproliferative Agents

ChemMedChem, Volume 21, Issue 5, 13 March 2026.
The topoisomerase I inhibition and antiproliferative activities of phosphorated indenoquinoline derivatives were investigated. The target hybrid quinoline and tetrahydroquinoline compounds were synthesized via a two‐step Povarov‐type cycloaddition.
Alba Rodriguez, Elena Formoso, Birgitta R. Knudsen, Cinzia Tesauro, Maria Fuertes, Concepcion Alonso   +5 more
wiley   +1 more source

pentingnya adm

, 2020
Sumber daya manusia Indonesia perlu ditingkatkan melalui Pendidikan. Pendidikan Indonesia saat ini masih memprihatinkan. Penyebab lemahnya pendidikan di Indonesia dapat diamati pada output pendidikan dengan efektivitas dan efisiensi yang belum maksimal. Upaya pemerintah dalam mengatasi hal ini harus perlu diperhatikan dengan serius.
openaire   +2 more sources

Modulation of Tau Protein Neurotoxic Hallmarks by Novel σ1R Agonists/HDAC Inhibitor Dual‐Acting Compounds

ChemMedChem, Volume 21, Issue 5, 13 March 2026.
This study explores the development of dual‐acting compounds combining σ1R agonists and histone deacetylase inhibitors (HDACi). Key findings include compound 2d and 3a's high affinity for σ1R and favorable pharmacokinetic profile and an in vivo determined σ1R agonist profile by reversing the effect of the σ1R antagonist BD‐1063.
Antonino N. Fallica, Carla Barbaraci, M. Carmen Ruiz‐Cantero, Arianna Scarlatti, Alessandro Coco, Giorgia Giordano, Alfonsina La Mantia, Orazio Prezzavento, Antonio Di Stefano, Ivana Cacciatore, Giacomo Siano, Antonino Cattaneo, Lorella Pasquinucci, Enrique J. Cobos, Cristina Di Primio, Emanuele Amata, Agostino Marrazzo   +16 more
wiley   +1 more source

Quinic Acid and Synthetic Derivatives in Medicinal Chemistry

ChemMedChem, Volume 21, Issue 5, 13 March 2026.
Quinic acid and its derivatives are gaining recognition as versatile scaffolds in drug discovery. This review explores their emerging roles in inflammation, infection, cancer, and metabolic disorders, highlighting recent advances that position them beyond chlorogenic acids as promising platforms for therapeutic innovation. Quinic acid (QA) is a natural
Iago C. Vogel, Manuel J. Verganista, Nuno R. Candeias   +2 more
wiley   +1 more source

4-Hydroxyisoleucine as a Natural DPP-4 Inhibitor for Diabetes

Biology, Medicine & Natural Product Chemistry
Research on 4-hydroxyisoleucine, a natural compound found in several plant sources, shows potential as an antidiabetic agent through inhibiting the DPP-4 (dipeptidyl peptidase-4) enzyme.
Amir Thalib, Irma Putri Damayanti
doaj   +1 more source

Exploring the Therapeutic Potential of Cannabidiol in Cutaneous Squamous Cell Carcinoma: An Integrated Computational and Experimental Study

International Journal of Quantum Chemistry, Volume 126, Issue 5, March 5, 2026.
Cannabidiol (CBD) exhibits increased reactivity, stronger CB1 receptor binding, and enhanced cytotoxicity against A431 squamous carcinoma cells compared to 5‐fluorouracil (5‐FU). Integrated DFT, molecular docking, and experimental analyses demonstrate CBD's improved stability and binding affinity, highlighting its potential as an alternative ...
Andrea Jess Josiah, Krishna Kuben Govender, Penny Poomani Govender, Werner Cordier, Margo Nell, Suprakas Sinha Ray   +5 more
wiley   +1 more source

Discovery and ADME profiling of CNS-active natural products

, 2018
Fahimeh Moradi-Afrapoli
openalex   +1 more source

Synthesis, Characterization, Biological Screening, ADME and MolecularDocking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

, 2020
P. Raghurama Shetty, Shivaraja Govindaiah, G. Krishnaswamy, K. Pruthviraj, Vivek Chandra mohan, S. Sreenivasa   +5 more
openalex   +1 more source