Artificial intelligence and automation in computer aided synthesis planning

Artificial intelligence and automation in computer aided synthesis planning

Publication: Reaction Chemistry & Engineering
Software: ADMET Predictor®

In this perspective we deal with questions pertaining to the development of synthesis planning technologies over the course of recent years.

Liquid Biopsy Enables Quantification of the Abundance and Interindividual Variability of Hepatic Enzymes and Transporters

Liquid Biopsy Enables Quantification of the Abundance and Interindividual Variability of Hepatic Enzymes and Transporters

Publication: Clinical Pharmacology & Therapeutics
Division: PBPK

Variability in individual capacity for hepatic elimination of therapeutic drugs is well recognized and is associated with variable expression and activity...

Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

Publication: Peer J
Software: ADMET Predictor®

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating...

Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans

Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans

Publication: Computational Toxicology
Software: ADMET Predictor®

The extent of plasma protein binding is an important compound-specific property that influences a compound’s pharmacokinetic behavior and ...

Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment

Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment

Authors: Yun YE, Edginton AN
Publication: J Tox Env Health
Software: ADMET Predictor®

Pediatric physiologically based pharmacokinetic (PBPK) models facilitate the prediction of PK parameters in children under specific exposure conditions.

Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study

Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study

Publication: J Recept Signal Transduct
Software: ADMET Predictor®

The interaction between PD-L1 on tumor cells and the programmed death 1 (PD1) on immune cells helps them to escape the immune system elimination.