Predicting ADME properties in silico: methods and models.

[1]  N. Draper,et al.  Applied Regression Analysis , 1966 .

[2]  N. Sheppard.  Hydrogen Bonding , 1971, Nature.

[3]  Paul K. Weiner,et al.  Ground states of molecules , 1972 .

[4]  Henry S. Rzepa,et al.  Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants , 1977 .

[5]  D. Parke,et al.  Biological Reactive Intermediates , 1977, Springer US.

[6]  Walter Thiel,et al.  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[7]  Tim Clark,et al.  A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations , 1985 .

[8]  Structure-toxicity relationships of selected naphthalene derivatives II. Principal components analysis , 1985, Bulletin of environmental contamination and toxicology.

[9]  Warren J. Hehre,et al.  AB INITIO Molecular Orbital Theory , 1986 .

[10]  T. Poulos,et al.  High-resolution crystal structure of cytochrome P450cam. , 1987, Journal of molecular biology.

[11]  David E. Goldberg,et al.  Genetic Algorithms in Search Optimization and Machine Learning , 1988 .

[12]  R Griffiths,et al.  Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists. , 1988, Journal of medicinal chemistry.

[13]  J. Stewart.  Optimization of parameters for semiempirical methods II. Applications , 1989 .

[14]  J. Stewart.  Optimization of parameters for semiempirical methods I. Method , 1989 .

[15]  Fuzzy adaptive least squares and its use in quantitative structure-activity relationships. , 1990, Chemical & pharmaceutical bulletin.

[16]  Shaomeng Wang,et al.  Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation , 1992, J. Chem. Inf. Comput. Sci..

[17]  P. Geladi,et al.  Herman wold, the father of PLS , 1992 .

[18]  S. Wold.  Nonlinear partial least squares modelling II. Spline inner relation , 1992 .

[19]  S. Hirono,et al.  Simple Method of Calculating Octanol/Water Partition Coefficient. , 1992 .

[20]  J Deisenhofer,et al.  Crystal structure of hemoprotein domain of P450BM-3, a prototype for microsomal P450's. , 1993, Science.

[21]  John R. Koza,et al.  Genetic programming - on the programming of computers by means of natural selection , 1993, Complex adaptive systems.

[22]  D L Streiner,et al.  An Introduction to Multivariate Statistics , 1993, Canadian journal of psychiatry. Revue canadienne de psychiatrie.

[23]  J Deisenhofer,et al.  Crystal structure and refinement of cytochrome P450terp at 2.3 A resolution. , 1994, Journal of molecular biology.

[24]  Harpreet S. Chadha,et al.  Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain. , 1994, Journal of pharmaceutical sciences.

[25]  I Moriguchi,et al.  Non-congeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: oral bioavailability. , 1994, Biological & pharmaceutical bulletin.

[26]  G. Loew,et al.  Prediction of Regiospecific Hydroxylation of Camphor Analogs by Cytochrome P450cam , 1995 .

[27]  L. Curtiss,et al.  Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies , 1995 .

[28]  L. Curtiss,et al.  EVALUATION OF BOND ENERGIES TO CHEMICAL ACCURACY BY QUANTUM CHEMICAL TECHNIQUES , 1995 .

[29]  D R Yarkony,et al.  Modern electronic structure theory , 1995 .

[30]  M H Tarbit,et al.  Molecular modelling of CYP3A4 from an alignment with CYP102: identification of key interactions between putative active site residues and CYP3A-specific chemicals. , 1996, Xenobiotica; the fate of foreign compounds in biological systems.

[31]  S. Devito,et al.  Electronic models for cytochrome P450 oxidations. , 1996, Advances in experimental medicine and biology.

[32]  M H Tarbit,et al.  Molecular modelling of cytochrome P4502D6 (CYP2D6) based on an alignment with CYP102: structural studies on specific CYP2D6 substrate metabolism. , 1997, Xenobiotica; the fate of foreign compounds in biological systems.

[33]  P. Schleyer.  Encyclopedia of computational chemistry , 1998 .

[34]  Peter C. Jurs,et al.  Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure , 1998, J. Chem. Inf. Comput. Sci..

[35]  Xin Yao,et al.  Evolving artificial neural networks , 1999, Proc. IEEE.

[36]  John J. Hopfield,et al.  Neural networks and physical systems with emergent collective computational abilities , 1999 .

[37]  G. Loew,et al.  Homology modeling and substrate binding study of human CYP2C9 enzyme , 1999, Proteins.

[38]  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.

[39]  James A. Platts,et al.  Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach , 1999, J. Chem. Inf. Comput. Sci..

[40]  S. Ekins,et al.  Progress in predicting human ADME parameters in silico. , 2000, Journal of pharmacological and toxicological methods.

[41]  D E McRee,et al.  Microsomal cytochrome P450 2C5: comparison to microbial P450s and unique features. , 2000, Journal of inorganic biochemistry.

[42]  Frank R. Burden,et al.  Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks , 2000, J. Chem. Inf. Comput. Sci..

[43]  B Testa,et al.  Predicting blood-brain barrier permeation from three-dimensional molecular structure. , 2000, Journal of medicinal chemistry.

[44]  John G. Topliss,et al.  QSAR Model for Drug Human Oral Bioavailability1 , 2000 .

[45]  P J Sinko,et al.  Development of predictive pharmacokinetic simulation models for drug discovery. , 2000, Journal of controlled release : official journal of the Controlled Release Society.

[46]  J J Baldwin,et al.  Prediction of drug absorption using multivariate statistics. , 2000, Journal of medicinal chemistry.

[47]  J. Topliss,et al.  QSAR model for drug human oral bioavailability. , 2000, Journal of medicinal chemistry.

[48]  Ruifeng Liu,et al.  Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 1. Aqueous Solubility , 2001, J. Chem. Inf. Comput. Sci..

[49]  J. DiMasi,et al.  Risks in new drug development: Approval success rates for investigational drugs , 2001, Clinical pharmacology and therapeutics.

[50]  Hao Zhu,et al.  Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach , 2001, J. Chem. Inf. Comput. Sci..

[51]  P A Kollman,et al.  Metabolism of sirolimus and its derivative everolimus by cytochrome P450 3A4: insights from docking, molecular dynamics, and quantum chemical calculations. , 2001, Journal of medicinal chemistry.

[52]  G Beck,et al.  Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors. , 2001, Journal of pharmaceutical sciences.

[53]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. , 2001, Advanced drug delivery reviews.

[54]  A. Beresford,et al.  The emerging importance of predictive ADME simulation in drug discovery. , 2002, Drug discovery today.

[55]  Ruifeng Liu,et al.  Development of Quantitative Structure—Property Relationship Models for Early ADME Evaluation in Drug Discovery. Part 2. Blood‐Brain Barrier Penetration. , 2002 .

[56]  Sean Ekins,et al.  In silico ADME/Tox: the state of the art. , 2002, Journal of molecular graphics & modelling.

[57]  Lawrence X. Yu,et al.  Predicting Human Oral Bioavailability of a Compound: Development of a Novel Quantitative Structure-Bioavailability Relationship , 2000, Pharmaceutical Research.

[58]  M. Rowland,et al.  A Whole-Body Physiologically Based Pharmacokinetic Model Incorporating Dispersion Concepts: Short and Long Time Characteristics , 2001, Journal of Pharmacokinetics and Pharmacodynamics.

[59]  J. Ross Quinlan,et al.  Induction of Decision Trees , 1986, Machine Learning.