In silico ADME/Tox: The state of the art

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 4, 2002, Pages 305-309

  Ekins, Sean ^a   Rose, John ^a  

^a ELI LILLY AND COMPANY   (United States)

Author keywords

ADME Tox; Bioavailability; Blood brain barrier; Drug clearance; Drug metabolism; Permeability; Protein binding; Solubility; Toxicology; Transporters

Indexed keywords

ABSORPTION; COMPUTATION THEORY; METABOLISM; TOXICITY;

MOLECULAR PROPERTIES;

MOLECULAR GRAPHICS;

BIOAVAILABILITY; CONFERENCE PAPER; DRUG ABSORPTION; DRUG CLEARANCE; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; MATHEMATICAL MODEL; MEDICAL SOCIETY; PRIORITY JOURNAL; PUBLICATION; TOXICITY;

BIOLOGICAL AVAILABILITY; BLOOD-BRAIN BARRIER; CELL MEMBRANE PERMEABILITY; COMPUTER SIMULATION; DRUG CARRIERS; DRUG DESIGN; HUMANS; INTESTINES; MODELS, STATISTICAL; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY;

EID: 0036135405     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00127-9     Document Type: Conference Paper

References (25)

1. Prediction of drug absorption using multivariate statistics
2. Prediction of human intestinal absorption of drug compounds from molecular structure
3. Virtual screening of intestinal permeability
4. Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity
5. Experimental and computational screening models for the prediction of intestinal drug absorption
6. QSAR model for drug human oral bioavailability
7. Classification of multidrug-resistance reversal agents using structure-based descriptors and linear descriminant analysis
8. Quantitative structure-activity relationship of multidrug resistance reversal agents
9. Prediction of inhibition of the sodium ion-proton antiporter by benzoylguanidine derivatives from molecular structure
10. Computation of brain-blood partitioning of organic solutes via free energy calculations
11. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
12. Predicting blood brain barrier permeation from the three-dimensional molecular structure
13. Prediction of brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least squares (PLS) modeling
14. Enhancement of binary QSAR analysis by a GA-based variable selection method
15. QSAR study on the metabolic stability of steroidal androgens
16. Prediction of human clearance of 29 drugs from hepatic microsomal intrinsic clearance data: An examination of in vitro half-life approach and non specific binding to microsomes
17. The use of human hepatocytes to select compounds based on their expected hepatic extraction ratios in humans
18. Three-dimensional quantitative structure-activity relationship computational approaches for prediction of human in vitro intrinsic clearance
19. PICCOLO: A tool for combinatorial library design via multicriterion optimization
20. Using the theoretical linear solvation energy relationship to correlate and predict nasal pungency thresholds
21. COMPARE: A web accessible tool for investigating mechanisms of cell growth inhibition
22. Progress in predicting ADME parameters in silico