Crossref
journal-article
Elsevier BV
Current Opinion in Chemical Biology (78)
References
59
Referenced
74
{'key': '10.1016/S1367-5931(02)00329-0_BIB1', 'first-page': '425', 'article-title': 'Combinatorics of small molecular structures', 'volume': '1', 'author': 'Weininger', 'year': '1998'}
/ Combinatorics of small molecular structures by Weininger (1998)10.1021/cc9800327
/ J Comb Chem / Parallel personal comments on ‘classical’ papers in combinatorial chemistry by Lebl (1999)10.1177/108705719900400405
/ J Biomol Screening / High throughput screening for drug discovery: continually transitioning into new technology by Fox (1999)10.1177/014107680009300702
/ J Royal Soc Med / Innovation in the pharmaceutical industry by Horrobin (2000)10.1126/science.287.5460.1960
/ Science / Drug discovery: a historical perspective by Drews (2000)10.1016/S0065-7743(01)36068-2
/ Annu Rep Med Chem / To market, to market — 2000 by Gaudillière (2000)10.1016/S1359-6446(97)01099-4
/ Drug Discov Today / Managing the drug discovery/development interface by Kennedy (1997){'key': '10.1016/S1367-5931(02)00329-0_BIB8', 'series-title': 'Similarity and Clustering Techniques in Chemical Information Systems', 'author': 'Willett', 'year': '1987'}
/ Similarity and Clustering Techniques in Chemical Information Systems by Willett (1987){'key': '10.1016/S1367-5931(02)00329-0_BIB9', 'series-title': 'Concepts and Applications of Molecular Similarity', 'author': 'Johnson', 'year': '1990'}
/ Concepts and Applications of Molecular Similarity by Johnson (1990)10.1016/S0958-1669(99)00059-2
/ Curr Opin Biotechnol / Chemoinformatics — similarity and diversity in chemical libraries by Willett (2000)10.1002/9780470125939.ch1
/ Rev Comput Chem / Computer-aided molecular diversity analysis and combinatorial library design by Lewis (2000)10.1021/cc000073e
/ J Comb Chem / Diverse viewpoints on computational aspects of molecular diversity by Martin (2001){'key': '10.1016/S1367-5931(02)00329-0_BIB13', 'series-title': 'Handbook of Molecular Descriptors', 'author': 'Todeschini', 'year': '2000'}
/ Handbook of Molecular Descriptors by Todeschini (2000)10.1007/978-3-642-66626-1_4
/ Prog Mol Subcell Biol / Three-dimensional pharmacophoric pattern searching by Gund (1977)10.1021/ci000463o
/ J Chem Inf Comput Sci / A fast algorithm for searching for molecules containing a pharmacophore in very large virtual combinatorial libraries by Olender (2001)- Daylight Chemical Information System, Santa Fe, New Mexico. http://www.daylight.com
10.1021/jm010137f
/ J Med Chem / One-dimensional molecular representations and similarity calculations: methodology and validation by Dixon (2001)10.1021/ci9904259
/ J Chem inf Comput Sci / Implementation of a system for reagent selection and library enumeration, profiling, and design by Leach (1999)10.1016/S1093-3263(00)00069-3
/ J Mol Graph Model / Efficient combinatorial filtering for desired molecular properties of reaction products by Shi (2000)10.1021/ci990109u
/ J Chem Inf Comput Sci / Stocastic similarity selections from large combinatorial libraries by Lobanov (2000)10.1016/S1056-8719(00)00107-6
/ J Pharmacol Toxicol Methods / Drug-like properties and the causes of poor solubility and poor permeability by Lipinski (2000)10.1021/ci000313d
/ J Chem Inf Comput Sci / Design and prioritization of plates for high-throughput screening by Agrafiotis (2001)10.3109/10799899909036635
/ J Rec Signal Transduction Res / Chance favors the prepared mind — from serendipity to rational drug design by Kubinyi (1999)10.1016/S0065-7743(08)61100-8
/ Annu Rep Med Chem / Chemoinformatics: what is it and how does it impact drug discovery by Brown (1998)10.1016/S1367-5931(99)80057-X
/ Curr Opin Chem Biol / Cheminformatics — a new name for an old problem? by Hahn (1999){'key': '10.1016/S1367-5931(02)00329-0_BIB26', 'first-page': '308', 'article-title': 'Cheminformatics: a tool for decision-makers in drug discovery', 'volume': '4', 'author': 'Olsson', 'year': '2001', 'journal-title': 'Curr Opin Drug Discov Dev'}
/ Curr Opin Drug Discov Dev / Cheminformatics: a tool for decision-makers in drug discovery by Olsson (2001)10.1016/S1359-6446(97)01138-0
/ Drug Discov Today / Targeted molecular diversity in drug discovery — integration of structure-based design and combinatorial chemistry by Li (1998){'key': '10.1016/S1367-5931(02)00329-0_BIB28', 'series-title': 'Molecular Diversity in Drug Design', 'first-page': '221', 'article-title': 'The design of small- and medium-sized focused combinatorial libraries', 'author': 'Lewis', 'year': '1999'}
/ Molecular Diversity in Drug Design / The design of small- and medium-sized focused combinatorial libraries by Lewis (1999){'key': '10.1016/S1367-5931(02)00329-0_BIB29', 'series-title': 'Combinatorial Library Design and Evaluation for Drug Design', 'first-page': '429', 'article-title': 'High throughput conformational sampling and fuzzy similarity metrics: a novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory', 'author': 'Horvath', 'year': '2001'}
/ Combinatorial Library Design and Evaluation for Drug Design / High throughput conformational sampling and fuzzy similarity metrics: a novel approach to similarity searching and focused combinatorial library design and its role in the drug discovery laboratory by Horvath (2001)10.1021/jm960290n
/ J Med Chem / Neighborhood behavior: a useful concept for validation of ‘molecular diversity’ descriptors by Patterson (1996)10.1021/jm000941m
/ J Med Chem / GRid-INdependent Descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors by Pastor (2000)-
Teague SJ, Davis AM, Leeson PD, Oprea TI: The design of leadlike combinatorial libraries. Angew Chem Int Ed Engl 1999, 38:3743-3748. German version: Angew Chem 1999, 111:3962-3967. Low-molecular weight and low-hydrophobicity are discussed as key properties when designing combinatorial libraries.
(
10.1002/(SICI)1521-3757(19991216)111:24<3962::AID-ANGE3962>3.3.CO;2-#
) 10.1016/S0169-409X(96)00423-1
/ Adv Drug Deliv Rev / Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings by Lipinski (1997)10.1021/ci000403i
/ J Chem Inf Comput Sci / Molecular complexity and its impact on the probability of finding leads for drug discovery by Hann (2001)10.1021/ci010366a
/ J Chem Inf Comput Sci / Is there a difference between leads and drugs? A historical perspective by Oprea (2001)10.1021/jm990159q
/ J Med Chem / Prospective identification of biologically active structures by topomer shape similarity searching by Cramer (1999)-
Cramer RD, Jilek RJ, Andrews KM: Dbtop: topomer similarity searching of conventional structure databases. J Mol Graph Model 2002, in press.
(
10.1016/S1093-3263(01)00146-2
) 10.1021/jm000003m
/ J Med Chem / Toward general methods of targeted library design: topomer shape similarity searching with diverse structures as queries by Andrews (2000)10.1002/jhet.5570370324
/ J Heterocyclic Chem / Finding drug candidates in virtual and lost/emerging chemistry by De Laet (2000)-
Kappe CO: High-speed combinatorial synthesis utilizing microwave irradiation. Curr Opin Chem Biol 2002, 6:this issue.
(
10.1016/S1367-5931(02)00306-X
) 10.1021/cc9800024
/ J Comb Chem / Beyond mere diversity: tailoring combinatorial libraries for drug discovery by Martin (1999)10.1021/ja00526a013
/ J Am Chem Soc / BC(DEF) parameters: 1. The intrinsic dimensionality of intermolecular interactions in the liquid state by Cramer (1980)10.1021/ja00526a014
/ J Am Chem Soc / BC(DEF) parameters: 2. An empirical structure-based scheme for the prediction of some physical properties by Cramer (1980)10.1021/cc0000388
/ J Comb Chem / Chemography: the art of chemical space navigation by Oprea (2001){'key': '10.1016/S1367-5931(02)00329-0_BIB45', 'series-title': 'Rational Approaches to Drug Design', 'first-page': '437', 'article-title': 'ChemGPS: a chemical space navigation tool', 'author': 'Oprea', 'year': '2001'}
/ Rational Approaches to Drug Design / ChemGPS: a chemical space navigation tool by Oprea (2001){'key': '10.1016/S1367-5931(02)00329-0_BIB46', 'series-title': 'A Users Guide to Principal Components', 'author': 'Jackson', 'year': '1991'}
/ A Users Guide to Principal Components by Jackson (1991)10.1002/qsar.19960150205
/ Quant Struct Act Relat / A new set of principal properties for heteroaromatics obtained by GRID by Clementi (1996)10.1021/jm00145a002
/ J Med Chem / Computational procedure for determining energetically favourable binding sites on biologically important macromolecules by Goodford (1985)10.1021/jm9700575
/ J Med Chem / New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids by Sandberg (1998){'key': '10.1016/S1367-5931(02)00329-0_BIB50', 'first-page': '10', 'article-title': 'Early integration of ADME/Tox parameters into the design process of combinatorial libraries', 'volume': '17', 'author': 'Darvas', 'year': '1999', 'journal-title': 'Chim Oggi'}
/ Chim Oggi / Early integration of ADME/Tox parameters into the design process of combinatorial libraries by Darvas (1999)10.1021/ci990261w
/ J Chem Inf Comput Sci / Enhancing the hit-to-lead properties of lead optimization libraries by Pickett (2000){'key': '10.1016/S1367-5931(02)00329-0_BIB52', 'series-title': 'Combinatorial Library Design and Evaluation for Drug Design', 'first-page': '233', 'article-title': 'Quo vadis, scoring functions? Toward an integrated pharmacokinetic and binding affinity prediction framework', 'author': 'Oprea', 'year': '2001'}
/ Combinatorial Library Design and Evaluation for Drug Design / Quo vadis, scoring functions? Toward an integrated pharmacokinetic and binding affinity prediction framework by Oprea (2001)10.3390/70100051
/ Molecules / Virtual screening in lead discovery: a viewpoint by Oprea (2002)10.1016/S0166-1280(99)00360-7
/ J Mol Struct (Theochem) / Molecular fields in quantitative structure-permeation relationships: the VolSurf approach by Cruciani (2000)- Anonymous: Waiver of in vivo bioavailability and bioequivalence studies for immediate-release solid oral dosage forms based on a biopharmaceutics classification system. 2000. Available from http://www.fda.gov/cder/OPS/ BCS_guidance.htm.
{'key': '10.1016/S1367-5931(02)00329-0_BIB56', 'series-title': 'Molecular Modeling and Prediction of Bioactivity', 'first-page': '89', 'article-title': 'Molecular field-derived descriptors for the multivariate modeling of pharmacokinetic data', 'author': 'Guba', 'year': '2000'}
/ Molecular Modeling and Prediction of Bioactivity / Molecular field-derived descriptors for the multivariate modeling of pharmacokinetic data by Guba (2000){'key': '10.1016/S1367-5931(02)00329-0_BIB57', 'series-title': 'Rational Approaches to Drug Design', 'first-page': '271', 'article-title': 'Prediction of oral drug permeability', 'author': 'Zamora', 'year': '2001'}
/ Rational Approaches to Drug Design / Prediction of oral drug permeability by Zamora (2001)10.1021/jm990968+
/ J Med Chem / Predicting blood-brain barrier permeation from three-dimensional molecular structure by Crivori (2000)-
Oprea TI, Zamora I, Ungell AL: A pharmacokinetically based mapping device for chemical space navigation. J Comb Chem 2002, in press.
(
10.1021/cc010093w
)
Dates
Type | When |
---|---|
Created | 22 years, 10 months ago (Oct. 11, 2002, 8:48 a.m.) |
Deposited | 6 years, 4 months ago (April 11, 2019, 2:28 a.m.) |
Indexed | 2 months, 4 weeks ago (June 6, 2025, 5:08 a.m.) |
Issued | 23 years, 3 months ago (June 1, 2002) |
Published | 23 years, 3 months ago (June 1, 2002) |
Published Print | 23 years, 3 months ago (June 1, 2002) |
@article{Oprea_2002, title={Chemical space navigation in lead discovery}, volume={6}, ISSN={1367-5931}, url={http://dx.doi.org/10.1016/s1367-5931(02)00329-0}, DOI={10.1016/s1367-5931(02)00329-0}, number={3}, journal={Current Opinion in Chemical Biology}, publisher={Elsevier BV}, author={Oprea, Tudor I.}, year={2002}, month=jun, pages={384–389} }