Results 161 to 170 of about 30,899 (248)

Next-Generation Artificial Intelligence for ADME Prediction in Drug Discovery: From Small Molecules to Biologics. [PDF]

Yonago Acta Med
Tanihata S, Iwata H.
europepmc   +1 more source

Role of Structural, Pharmacokinetic, and Energy Properties in the High-Throughput Prediction of Redox Potentials for Organic Molecules with Experimental Calibration. [PDF]

ACS Omega
Kalia A, Porokhin V, Blackburn B, Alba R, Ajo-Franklin C, Mevers E, Hassoun S.   +6 more
europepmc   +1 more source

An Evolved Transformer Model for ADME/Tox Prediction

Drug discovery aims to keep fueling new medicines to cure and palliate many ailments and some untreatable diseases that still afflict humanity. The ADME/Tox (absorption, distribution, metabolism, excretion/toxicity) properties of candidate drug molecules
Fengjing Shao, Tao Zhang, Song Huang, Rencheng Sun, Changheng Shao   +4 more
core   +1 more source

Computational evaluation of carnosic acid as a 4EY7 inhibitor for potential anti-Alzheimer therapy. [PDF]

Front Aging Neurosci
Alhamyani A.
europepmc   +1 more source

The Role of ES&T in Advancing Environmental Toxicology and Chemical Risk Assessment: Past, Present, and Future. [PDF]

Environ Sci Technol
Escher BI, Hermens JLM, Sumpter JP, Ankley GT.   +3 more
europepmc   +1 more source

Optimization and <i>In Vivo</i> Characterization of a Series of Cbl‑b Inactive-State Inhibitors. [PDF]

ACS Med Chem Lett
Lambrecht MJ, Liang J, Ung PM, Huestis MP, Zhu BY, Barton LM, Castanedo GM, Zbieg JR, Larouche-Gauthier R, Jakalian A, Leclerc JP, Yadav A, Haghshenas P, Aubert-Nicol S, Ismaili H, Zhao L, Leblanc M, Wang J, Wang S, Wang Q, Garner T, Tan S, Prangley M, Broccatelli F, Pang J, Murray J, Yu C, Hsu P, Rutz S, Kakiuchi-Kiyota S, Ishizuka I, Leung DH, Kou P, Bao L, Wang X.   +34 more
europepmc   +1 more source

Genetic programming in data mining for drug discovery

, 2004
Genetic programming (GP) is used to extract from rat oral bioavailability (OB) measurements simple, interpretable and predictive QSAR models which both generalise to rats and to marketed drugs in humans. Receiver Operating Characteristics (ROC) curves
Barrett, S.J., Langdon, W.B.
core  

Assessing the impact of data harmonization on human liver microsomal stability prediction model performance. [PDF]

Results Chem
Weber C, Xu X, Shah P.
europepmc   +1 more source

Knowledge Discovery and Drug-Repurposing Framework for Pancreatic Ductal Adenocarcinoma: Molecular Networking and Computational Docking. [PDF]

Comput Struct Biotechnol J
Corbo T, Graarud EP, Resell M, Kalajdzic A, Pojskic N, Chen D, Gustafsson BI, Zhao CM.   +7 more
europepmc   +1 more source

Extrapolation of in vitro effect concentrations to in vivo bioavailable concentrations using PBK modelling in humans for two classes of persistent and mobile compounds: triazoles and triazines. [PDF]

Arch Toxicol
Ravi Shankar AL, Irwan J, Spaenig M, Carlier M, Hansen T, Zumbülte N, Islam B, Lundquist P, Svensson R, Gouin T, Hamers T, Escher SE.   +11 more
europepmc   +1 more source