Results 151 to 160 of about 31,497 (236)

Task-adaptive multimodal molecular representations for structure-sensitive property prediction. [PDF]

Chem Sci
Lin S, Zhai S, Wang S, Zhan X, Li Y, Li W, Qin L, Shi L, Tian Y, Xu K, Zhou K, Gu C, Liu H, Yao X.   +13 more
europepmc   +1 more source

Ligand‑Based Virtual Screening Discovery of Thienopyrimidinone Derivatives as Allosteric nSMase2 Modulators and Antivirals Against West Nile Virus

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Ligand‐based virtual screening of over five million compounds identifies a thienopyrimidinone hit as a novel allosteric nSMase2 modulator. Structure‐guided optimisation improves inhibitory potency and delivers derivatives with antiviral activity against West Nile virus, expanding the chemical space of nSMase2 inhibitors and supporting host‐directed ...
Hadrián Álvarez‐Fernández, Patricia Mingo‐Casas, Ana‐Belén Blázquez, Flavia Caridi, Miguel A. Martín‐Acebes, María‐Jesús Pérez‐Pérez, Eva‐María Priego   +6 more
wiley   +1 more source

An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards. [PDF]

J Chem Inf Model
Koleiev I, Stratiichuk R, Shevchuk N, Melnychenko M, Nyporko A, Todoryshyn D, Husak V, Starosyla S, Yesylevskyy S, Nafiiev A.   +9 more
europepmc   +1 more source

Bioactive compounds from marine algae targeting MMP-9: A computational approach to rheumatoid arthritis treatment. [PDF]

Medicine (Baltimore)
Alanzi AR, Alharbi HA.
europepmc   +1 more source

Update on Admet [PDF]

Future Medicinal Chemistry, 2009
openaire   +1 more source

Computational evaluation of EPA-PC binding to GCase in neuronopathic Gaucher disease. [PDF]

Curr Res Struct Biol
Nagori R, Rai PK, Solanki M, Sabharwal U, Patel P.   +4 more
europepmc   +1 more source

AI-assisted design and virtual profiling of targeted degraders for pancreatic cancer therapy via PROTAC technology. [PDF]

Am J Cancer Res
Du B, Wang K, Wu Z, Qiu S, Konstantinos FD, Yu S.   +5 more
europepmc   +1 more source

Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation. [PDF]

Mol Biomed
Li L, Soriano LD, Kedir WM, Hoch FL, Loke DK.   +4 more
europepmc   +1 more source

Bimetallic metal organic framework modified screen printed electrode for simultaneous voltammetric determination of calcium folinate and methotrexate. [PDF]

ADMET DMPK
Shaker AM, Hamran BN, Shaker AR, Al-Bahrani HA.   +3 more
europepmc   +1 more source

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties. [PDF]

J Cheminform
Lin X, Kearney LT, Su Z, Liu Y, Naskar AK, Bhowmik D.   +5 more
europepmc   +1 more source