Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption.
暂无分享,去创建一个
[1] Robert B. Hermann,et al. Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area , 1972 .
[2] L. Dittert,et al. Competitive inhibition between folic acid and methotrexate for transport carrier in the rat small intestine. , 1979, Journal of pharmaceutical sciences.
[3] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[4] G. Amidon,et al. Intestinal absorption mechanism of dipeptide angiotensin converting enzyme inhibitors of the lysyl-proline type: lisinopril and SQ 29,852. , 1989, Journal of pharmaceutical sciences.
[5] Kenny B. Lipkowitz,et al. Dynamic molecular surface areas , 1989 .
[6] Claude Carbón,et al. Reappraisal of amoxycillin absorption kinetics. , 1991, The Journal of antimicrobial chemotherapy.
[7] Doros N. Theodorou,et al. Analytical treatment of the volume and surface area of molecules formed by an arbitrary collection of unequal spheres intersected by planes , 1991 .
[8] S. Hirono,et al. Simple Method of Calculating Octanol/Water Partition Coefficient. , 1992 .
[9] I Moriguchi,et al. Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: oral bioavailability. , 1994, Biological & pharmaceutical bulletin.
[10] D. Scherman,et al. High lipophilicity decreases drug transport across intestinal epithelial cells. , 1994, The Journal of pharmacology and experimental therapeutics.
[11] Han van de Waterbeemd,et al. Estimation of Caco‐2 Cell Permeability using Calculated Molecular Descriptors , 1996 .
[12] K. Luthman,et al. Correlation of drug absorption with molecular surface properties. , 1996, Journal of pharmaceutical sciences.
[13] K. Luthman,et al. Caco-2 monolayers in experimental and theoretical predictions of drug transport , 1996 .
[14] O. H. Chan,et al. Physicochemical and drug-delivery considerations for oral drug bioavailability , 1996 .
[15] S. Yao,et al. Transport of the antiviral nucleoside analogs 3'-azido-3'-deoxythymidine and 2',3'-dideoxycytidine by a recombinant nucleoside transporter (rCNT) expressed in Xenopus laevis oocytes. , 1996, Molecular pharmacology.
[16] D A Smith,et al. Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics , 1996, Medicinal research reviews.
[17] Gerhard Klebe,et al. Oxygen and Nitrogen in Competitive Situations: Which is the Hydrogen‐Bond Acceptor? , 1996 .
[18] Pravin Chaturvedi,et al. Design principles for orally bioavailable drugs , 1996 .
[19] P. Dudeja,et al. Evidence for the existence of a carrier-mediated folate uptake mechanism in human colonic luminal membranes. , 1997, The American journal of physiology.
[20] A. Nácher,et al. Nonlinear intestinal absorption kinetics of cefuroxime axetil in rats , 1997, Antimicrobial agents and chemotherapy.
[21] F. Lombardo,et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .
[22] K. Adkison,et al. Simultaneous pharmacokinetic screening of a mixture of compounds in the dog using API LC/MS/MS analysis for increased throughput. , 1997, Journal of medicinal chemistry.
[23] A. Good,et al. New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick. , 1997, Journal of medicinal chemistry.
[24] A. Y. Lu,et al. Role of pharmacokinetics and metabolism in drug discovery and development. , 1997, Pharmacological reviews.
[25] Rodrigues Ad,et al. Preclinical drug metabolism in the age of high-throughput screening: an industrial perspective. , 1997 .
[26] K. Luthman,et al. Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors. , 1998, Journal of medicinal chemistry.
[27] Ajay,et al. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? , 1998, Journal of medicinal chemistry.
[28] K Gubernator,et al. Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes. , 1998, Journal of medicinal chemistry.
[29] Y. Sugiyama,et al. Quantitative prediction of in vivo drug clearance and drug interactions from in vitro data on metabolism, together with binding and transport. , 1998, Annual review of pharmacology and toxicology.
[30] John Bradshaw,et al. Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , 1998, J. Chem. Inf. Comput. Sci..
[31] H Lennernäs,et al. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. , 1998, Journal of medicinal chemistry.
[32] H Ahlbrecht,et al. Minimal Molecular Determinants of Substrates for Recognition by the Intestinal Peptide Transporter* , 1998, The Journal of Biological Chemistry.
[33] Can we relieve the drug development bottleneck , 1998 .
[34] H. Kubinyi,et al. A scoring scheme for discriminating between drugs and nondrugs. , 1998, Journal of medicinal chemistry.
[35] D. Burgio,et al. Effects of P-glycoprotein modulators on etoposide elimination and central nervous system distribution. , 1998, The Journal of pharmacology and experimental therapeutics.
[36] Peter C. Jurs,et al. Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure , 1998, J. Chem. Inf. Comput. Sci..
[37] William L. Jorgensen,et al. Ab Initio Study Of Hydrogen-Bonded Complexes Of Small Organic Molecules With Water , 1998 .
[38] Robin Taylor,et al. IsoStar: A library of information about nonbonded interactions , 1997, J. Comput. Aided Mol. Des..
[39] M H Tarbit,et al. High-throughput approaches for evaluating absorption, distribution, metabolism and excretion properties of lead compounds. , 1998, Current opinion in chemical biology.
[40] I. Collins,et al. Enhancement of oral absorption in selective 5-HT1D receptor agonists: fluorinated 3-[3-(piperidin-1-yl)propyl]indoles. , 1998, Journal of medicinal chemistry.
[41] J R Chretien,et al. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. , 1998, Journal of drug targeting.