Prediction of 'drug-likeness'

Advanced Drug Delivery Reviews

Volumn 54, Issue 3, 2002, Pages 255-271

  Walters, W Patrick ^a   Murcko, Mark A ^a  

^a VERTEX PHARMACEUTICALS   (United States)

Author keywords

Automated methods; Drug databases; Machine learning techniques; Simple counting schemes

Indexed keywords

COMPUTATION THEORY; NEURAL NETWORKS; SCREENING;

DRUG DISCOVERY;

DRUG DOSAGE;

1,2 DICARBONYL DERIVATIVE; ACID HALIDE; ALCOHOL; ALDEHYDE; ALUMINUM; AMIDE; AMIDINE; AMINE; AZIRIDINE; BROMINE; CARBAMIC ACID; CARBOXYLIC ACID; COBALT; CYCLOSPORIN; EPOXIDE; ERYTHROMYCIN; ESTER; FUNCTIONAL GROUP; GUANIDINE; HALIDE; IRON; KETONE; NITRO DERIVATIVE; PEROXIDE; PLATINUM; SILICON; SULFONAMIDE; SULFONE; SULFONIC ACID DERIVATIVE; VITAMIN;

BINDING AFFINITY; BIOAVAILABILITY; BLOOD BRAIN BARRIER; CALCULATION; COMBINATORIAL LIBRARY; DATA BASE; DRUG METABOLISM; DRUG PENETRATION; DRUG SCREENING; DRUG SOLUBILITY; DRUG SYNTHESIS; HYDROGEN BOND; MOLECULAR WEIGHT; NERVE CELL NETWORK; PREDICTION; PRIORITY JOURNAL; PROTON TRANSPORT; REVIEW; SOLVATION; TECHNIQUE; TOXICITY;

EID: 0037204546     PISSN: 0169409X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0169-409X(02)00003-0     Document Type: Article

References (67)

1. Recognizing molecules with drug-like properties
2. Drug-like properties and the causes of poor solubility and poor permeability
3. Computational methods for the prediction of 'drug-likeness'
4. Molecular complexity and its impact on the probability of finding leads for drug discovery
5. Is there a difference between leads and drugs? A historical perspective
6. Chemoinformatics - Predicting the physicochemical properties of 'drug-like' molecules
7. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
8. Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites
9. Computation of brain-blood partitioning of organic solutes via free energy calculations
10. Designing libraries with CNS activity
11. Drug selection in early development: Screening for acceptable pharmacokinetic properties using combined in vitro and computational approaches
12. The properties of known drugs. 1. Molecular frameworks
13. Experimental and computational approaches to estimate solubility and permeablity in drug discovery
14. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative characterization of known drug databases
15. Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP methods
16. Property distribution of drug-related chemical databases
17. Functional group contributions to drug-receptor interactions
18. Implementation of a system for reagent selection and library enumeration, profiling, and design
19. Simple selection criteria for drug-like chemical matter
20. Reactive compounds and in vitro false positives in HTS
21. Virtual screening-an overview
22. PATTY: A programmable atom typer and language for automatic classification of atoms in molecular databases
23. Simple method of calculating octanol/water partition coefficient
24. The maximal affinity of ligands
25. Strategic pooling of compounds for high-throughput screening
26. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
27. SMILES 2. Algorithm for generation of unique SMILES notation
28. Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries
29. Efficient combinatorial filtering for desired molecular properties of reaction products
30. Prediction of physiochemical parameters by atomic contributions
31. Selecting combinatorial libraries to optimize diversity and physical properties
32. PICCOLO: A tool for combinatorial library design via multicriterion optimization
33. Combinatorial library design for diversity, cost efficiency, and drug-like character
34. Enhancing the hit-to-lead properties of lead optimization libraries
35. Advances in diversity profiling and combinatorial series design
36. Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
37. Drug-like index: A new approach to measure drug-like compounds and their diversity
38. Identification of biological activity profiles using substructural analysis and genetic algorithms
39. Properties of known drugs. 2. Side chains
40. Structural features of toxic chemicals for specific toxicity
41. Drug-motif-based diverse monomer selection: Method and application in combinatorial chemistry
42. RECAP - Retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
43. A scoring scheme for discriminating between drugs and nondrugs
44. Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules?
45. Improving the odds in discriminating 'drug-like' from 'non drug-like' compounds
46. Potential drugs and nondrugs: Prediction and identification of important structural features