Predicting ADME properties in silico: Methods and models

Drug Discovery Today

Volumn 7, Issue 11, 2002, Pages

  Butina, Darko ^a   Segall, Matthew D ^b   Frankcombe, Katrina ^a  

^a ARQULE INC   (United States)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG;

BIOLOGICAL MODEL; BLOOD BRAIN BARRIER; CHEMICAL REACTION; DRUG ABSORPTION; DRUG BIOAVAILABILITY; DRUG DISTRIBUTION; DRUG ELIMINATION; DRUG METABOLISM; DRUG RESEARCH; DRUG STRUCTURE; HUMAN; INTESTINE ABSORPTION; MOLECULAR RECOGNITION; NERVE CELL NETWORK; PREDICTION; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; REVIEW; STATISTICAL ANALYSIS; THEORETICAL MODEL;

COMPUTER SIMULATION; DRUG DISCOVERY; MODELS, BIOLOGICAL; PATTERN RECOGNITION, AUTOMATED; PHARMACOKINETICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TECHNOLOGY, PHARMACEUTICAL;

EID: 0036606241     PISSN: 13596446     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-6446(02)02288-2     Document Type: Review

References (51)

1. In silico ADME/Tox: The state of the art
2. Progress in predicting human ADME parameters in silico
3. The emerging importance of predictive ADME simulation in drug discovery
4. Risks in new drug development: Approval success rates for investigational drugs
5. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
6. Wold, Herman, the father of PLS
7. PLS in chemistry
8. Nonlinear partial least squares modelling II. Spline inner relation
9. Induction of decision trees
10. Structure-toxicity relationships of selected naphthalene derivatives II. Principal components analysis
11. Neural networks and physical systems with emergent collective computational abilities
12. Use of automatic relevance determination in QSAR studies using Bayesian neural networks
13. Evolving artificial neural networks
14. Evaluation of bond energies to chemical accuracy by quantum chemical techniques
15. Calculation of accurate bond energies, electron affinities, and ionization energies
16. Ground states of molecules. 38. The MNDO method. Approximations and parameters
17. Optimization of parameters for semiempirical methods. 2. Applications
18. High-resolution crystal structure of cytochrome P450cam
19. Crystal structure and refinement of cytochrome P450terp at 2.3 A resolution
20. Crystal structure of hemoprotein domain of P450BM-3, a prototype for microsomal P450s
21. Microsomal cytochrome P450 2C5: Comparison to microbial P450s and unique features
22. Molecular modelling of cytochrome P4502D6 (CYP2D6) based on an alignment with CYP102: Structural studies on specific CYP2D6 substrate metabolism
23. Molecular modelling of CYP3A4 from an alignment with CYP102: Identification of key interactions between putative active site residues and CYP3A-specific chemicals
24. Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
25. Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility
26. Simple method of calculating octanol/water partition coefficient
27. Prediction of human intestinal absorption of drug compounds from molecular structure
28. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
29. Prediction of drug absorption using multivariate statistics
30. Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors
31. Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists
32. Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain
33. Estimation of molecular linear free energy relation descriptors using a group contribution approach
34. Predicting blood-brain barrier permeation from three-dimensional molecular structure
35. Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Oral bioavailability
36. Fuzzy adaptive least squares and its use in quantitative structure-activity relationships
37. QSAR model for drug human oral bioavailability
38. Predicting human oral bioavailability of a compound: Development of a novel quantitative structure-bioavailability relationship
39. Electronic models of Cytochrome P450 oxidations
40. Prediction of regiospecific hydroxylation of camphor analogs by cytochrome-P450(cam)
41. Metabolism of sirolimus and its derivative everolimus by cytochrome P450 3A4: Insights from docking, molecular dynamics, and quantum chemical calculations
42. Homology modeling and substrate binding study of human CYP2C9 enzyme
43. A whole-body physiologically based pharmacokinetic model incorporating dispersion concepts: Short and long time characteristics
44. Development of predictive pharmacokinetic simulation models for drug discovery