DOI: 10.1021/jm000942e. Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

10.1021/jm000942e

Crossref journal-article

American Chemical Society (ACS)

Journal of Medicinal Chemistry (316)

Bibliography

Ertl, P., Rohde, B., & Selzer, P. (2000). Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties. Journal of Medicinal Chemistry, 43(20), 3714â3717.

Authors 3

Peter Ertl (first)
Bernhard Rohde (additional)
Paul Selzer (additional)

References 21 Referenced 2,487

10.1016/S0958-1669(99)00062-2 / Curr. Opin. Biotechnol. by Blake J. F. (2000)
{'key': 'jm000942eb00002/jm000942eb00002_1', 'first-page': '292', 'volume': '2', 'author': 'George A', 'year': '1999', 'journal-title': 'Curr. Opin. Drug Discovery Dev.'} / Curr. Opin. Drug Discovery Dev. by George A (1999)
10.1016/S1359-6446(99)01451-8 / Drug Discovery Today by Clark D. E. (2000)
{'key': 'jm000942eb00004/jm000942eb00004_1', 'first-page': '243', 'volume': '65', 'author': 'Stenberg P.', 'year': '2000', 'journal-title': 'J. Control. Relat.'} / J. Control. Relat. by Stenberg P. (2000)
{'key': 'jm000942eb00005/jm000942eb00005_1', 'first-page': '490', 'volume': '15', 'author': 'van de Waterbeemd H.', 'year': '1996', 'journal-title': 'Quant. Struct.-Act. Relat.'} / Quant. Struct.-Act. Relat. by van de Waterbeemd H. (1996)
{'key': 'jm000942eb00006/jm000942eb00006_1', 'first-page': '490', 'volume': '15', 'author': 'van de Waterbeemd H.', 'year': '1998', 'journal-title': 'J. Drug Target'} / J. Drug Target by van de Waterbeemd H. (1998)
10.1021/jm9810102 / J. Med. Chem. by Winiwarter S. (1998)
10.1016/S0169-409X(96)00423-1 / Adv. Drug Delivery Rev. by Lipinski C. A. (1997)
10.1023/A:1012188625088 / Pharm. Res. by Palm K. (1997)
{'key': 'jm000942eb00010/jm000942eb00010_1', 'first-page': '814', 'volume': '88', 'author': 'Clark D. E', 'year': '1999', 'journal-title': 'J. Pharm. Sci.'} / J. Pharm. Sci. by Clark D. E (1999)
{'key': 'jm000942eb00011/jm000942eb00011_1', 'first-page': '1526', 'volume': '16', 'author': 'Stenberg P.', 'year': '1999', 'journal-title': 'Pharm. Res.'} / Pharm. Res. by Stenberg P. (1999)
10.1021/js950285r / J. Pharm. Sci. by Palm K. (1996)
10.1021/jm980313t / J. Med. Chem. by Palm K. (1998)
10.1023/A:1011905522110 / Pharm. Res. by Krarup L. H. (1998)
{'key': 'jm000942eb00015/jm000942eb00015_1', 'first-page': '212', 'volume': '16', 'author': 'Stenberg P.', 'year': '1999', 'journal-title': 'Pharm. Res.'} / Pharm. Res. by Stenberg P. (1999)
{'key': 'jm000942eb00016/jm000942eb00016_1', 'first-page': '821', 'volume': '88', 'author': 'Clark D. E', 'year': '1999', 'journal-title': 'J. Pharm. Sci.'} / J. Pharm. Sci. by Clark D. E (1999)
10.1023/A:1015040217741 / Pharm. Res. by Kelder J. (1999)
10.1021/ci990261w / J. Chem. Inf. Comput. Sci. by Pickett S. D. (2000)
{'key': 'jm000942eb00019/jm000942eb00019_1', 'volume-title': 'distributed by Daylight Chemical Information Systems', 'author': 'World Drug Index Database'} / distributed by Daylight Chemical Information Systems by World Drug Index Database
10.1021/cr00023a012 / Chem. Rev. by Sadowski J. (1993)
{'key': 'jm000942eb00021/jm000942eb00021_1', 'first-page': '26', 'volume': '28', 'author': 'Weininger D. SMILES', 'year': '1988', 'journal-title': 'J. Chem. Inf. Comput. Sci.'} / J. Chem. Inf. Comput. Sci. by Weininger D. SMILES (1988)

Dates

Type	When
Created	23 years ago (July 26, 2002, 1:59 a.m.)
Deposited	2 years, 1 month ago (July 3, 2023, 5:25 p.m.)
Indexed	4 hours, 31 minutes ago (Aug. 22, 2025, 12:45 a.m.)
Issued	24 years, 11 months ago (Sept. 19, 2000)
Published	24 years, 11 months ago (Sept. 19, 2000)
Published Online	24 years, 11 months ago (Sept. 19, 2000)
Published Print	24 years, 10 months ago (Oct. 1, 2000)

Funders 0

None

BibTeX

@article{Ertl_2000, title={Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties}, volume={43}, ISSN={1520-4804}, url={http://dx.doi.org/10.1021/jm000942e}, DOI={10.1021/jm000942e}, number={20}, journal={Journal of Medicinal Chemistry}, publisher={American Chemical Society (ACS)}, author={Ertl, Peter and Rohde, Bernhard and Selzer, Paul}, year={2000}, month=sep, pages={3714–3717} }

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