Selecting the right compounds for screening: does Lipinski's Rule of 5 for pharmaceuticals apply to agrochemicals?
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[1] Michael H. Abraham,et al. Hydrogen bonding part 46: a review of the correlation and prediction of transport properties by an lfer method: physicochemical properties, brain penetration and skin permeability , 1999 .
[2] Ajay,et al. Recognizing molecules with drug-like properties. , 1999, Current opinion in chemical biology.
[3] 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.
[4] S. Hirono,et al. Simple Method of Calculating Octanol/Water Partition Coefficient. , 1992 .
[5] The search for orally active medications through combinatorial chemistry , 1998, Medicinal research reviews.
[6] 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.
[7] D. E. Clark. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. , 1999, Journal of pharmaceutical sciences.
[8] Barry A. Bunin. The Combinatorial Index , 1998 .
[9] E. Gordon,et al. Combinatorial chemistry and molecular diversity in drug discovery , 1998 .
[10] R. Kirkwood. Recent developments in our understanding of the plant cuticle as a barrier to the foliar uptake of pesticides , 1999 .
[11] N. Balke,et al. Effects of Calcium, Magnesium, and Phosphate on Glyphosate Absorption by Cultured Plant Cells , 1991, Weed Science.
[12] H. Kubinyi,et al. A scoring scheme for discriminating between drugs and nondrugs. , 1998, Journal of medicinal chemistry.
[13] A. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions , 1988 .
[14] F. Hsu,et al. Phloem Mobility of Xenobiotics. VII. The Design of Phloem Systemic Pesticides , 1996, Weed Science.
[15] Arup K. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics , 1989, J. Chem. Inf. Comput. Sci..
[16] Ajay,et al. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? , 1998, Journal of medicinal chemistry.
[17] W. Steurbaut. Adjuvants for use with foliar fungicides , 1993 .
[18] R. Bromilow,et al. Phloem translocation of weak acids in ricinus communis , 1987 .
[19] C. T. Lewis. The Penetration of Cuticle by Insecticides , 1980 .
[20] H. Matter,et al. Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors. , 1997, Journal of medicinal chemistry.
[21] F. Hsu,et al. Phloem mobility of xenobiotics VIII. A short review. , 1996, Journal of experimental botany.
[22] A. Leo. CALCULATING LOG POCT FROM STRUCTURES , 1993 .
[23] D. E. Clark,et al. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. , 1999, Journal of pharmaceutical sciences.
[24] N. Casabé,et al. The relation between viscosity and penetration of some diethyl p-substituted phenyl phosophorothionates and oil carriers into the cuticle of Triatoma infestans , 1983 .
[25] 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.
[26] P A Carrupt,et al. Evaluation and Prediction of Drug Permeation , 1999, The Journal of pharmacy and pharmacology.
[27] D. Kleier. Phloem mobility of xenobiotics. V. Structural requirements for phloem‐systemic pesticides , 1994 .
[28] A. Ghose,et al. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. , 1999, Journal of combinatorial chemistry.
[29] A. Ghose,et al. Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity , 1986 .
[30] Robert D Clark,et al. Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" conformers. , 1996, Journal of medicinal chemistry.
[31] Robert D Clark,et al. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.
[32] F. Lombardo,et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .
[33] G P Moss,et al. Investigation of the mechanism of flux across human skin in vitro by quantitative structure-permeability relationships. , 1999, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[34] John H. Van Drie,et al. Approaches to virtual library design , 1998 .
[35] R. Metcalf,et al. Structure‐Activity for uptake and toxicity of DDT‐type insecticides utilizing an NMR method for estimating σ* , 1989 .
[36] U Norinder,et al. Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics. , 1999, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.
[37] S. Krämer,et al. Absorption prediction from physicochemical parameters. , 1999, Pharmaceutical science & technology today.
[38] R. Bromilow,et al. Relationships between lipophilicity and root uptake and translocation of non-ionised chemicals by barley† , 1982 .
[39] P Buchwald,et al. Octanol-water partition: searching for predictive models. , 1998, Current medicinal chemistry.
[40] M. Trevisan,et al. Root Uptake and Xylem Translocation of Pesticides from Different Chemical Classes , 1997 .