Recent progress in the computational prediction of aqueous solubility and absorption (Q36439180)

14 August 2017

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title

Recent progress in the computational prediction of aqueous solubility and absorption (English)

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14 August 2017

Stephen R Johnson

1

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14 August 2017

Weifan Zheng

series ordinal

2

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14 August 2017

language of work or name

English

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publication date

3 February 2006

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14 August 2017

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14 August 2017

8

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14 August 2017

1

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14 August 2017

E27-40

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General melting point prediction based on a diverse compound data set and artificial neural networks

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Cell culture-based models for intestinal permeability: a critique

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

In silico predictions of drug solubility and permeability: two rate-limiting barriers to oral drug absorption

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Predicting aqueous solubility from structure

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

In silico prediction of membrane permeability from calculated molecular parameters.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Drug permeation in biomembranes: in vitro and in silico prediction and influence of physicochemical properties

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A physiological model for the estimation of the fraction dose absorbed in humans.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Predicting P-glycoprotein substrates by a quantitative structure-activity relationship model.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Comparison of predictive ability of water solubility QSPR models generated by MLR, PLS and ANN methods

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Impact of solid state properties on developability assessment of drug candidates

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

The computational prediction of pharmaceutical crystal structures and polymorphism

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Crystal structures of drugs: advances in determination, prediction and engineering

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

In Silico ADME Prediction: Data, Models, Facts and Myths

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

In silico ADME/Tox: why models fail

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of physicochemical properties based on neural network modelling

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A consensus neural network-based technique for discriminating soluble and poorly soluble compounds.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility of organic compounds based on a 3D structure representation

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Estimation of aqueous solubility of organic compounds by using the general solubility equation

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Molecular properties that influence the oral bioavailability of drug candidates

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Correlation of aqueous solubility of salts of benzylamine with experimentally and theoretically derived parameters. A multivariate data analysis approach

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of drug solubility from structure

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Predicting the impact of physiological and biochemical processes on oral drug bioavailability

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Influence of physicochemical properties on dissolution of drugs in the gastrointestinal tract

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Caco-2 monolayers in experimental and theoretical predictions of drug transport

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A theoretical basis for a biopharmaceutic drug classification: the correlation of in vitro drug product dissolution and in vivo bioavailability

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKa and AlogP98 values

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

The composite solubility versus pH profile and its role in intestinal absorption prediction

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Quantitative Ranking of Crystal Packing Modes by Systematic Calculations on Potential Energies and Vibrational Amplitudes of Molecular Dimers.

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Support vector machine and the heuristic method to predict the solubility of hydrocarbons in electrolyte

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

An in silico approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: application to prediction of Caco-2 cell permeability

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Classification of substrates and inhibitors of P-glycoprotein using unsupervised machine learning approach.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

21 September 2018

A bioavailability score.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Estimating human drug oral absorption kinetics from Caco-2 permeability using an absorption-disposition model: model development and evaluation and derivation of analytical solutions for k(a) and F(a).

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A pharmacophore hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of oral drug absorption in humans by theoretical passive absorption model

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of the aqueous solubility of benzylamine salts using QSPR model

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of solubility of drugs by conductor-like screening model for real solvents

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Assessment of the combined approach of N-alkylation and salt formation to enhance aqueous solubility of tertiary amines using bupivacaine as a model drug

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of P-glycoprotein substrates by a support vector machine approach.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Accuracy of calculated pH-dependent aqueous drug solubility.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility of organic salts of diclofenac using PLS and molecular modeling

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Bioavailability prediction based on molecular structure for a diverse series of drugs.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Quantitative biopharmaceutics classification system: the central role of dose/solubility ratio.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Characteristic physical properties and structural fragments of marketed oral drugs.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of solubility of aliphatic alcohols using the restricted components of autocorrelation method (RCAM).

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of Setschenow constants

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Pharmacophore model of drugs involved in P-glycoprotein multidrug resistance: explanation of structural variety (hypothesis).

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

How ions affect the structure of water

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility of organic compounds using a quantitative structure-property relationship.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of Caco-2 cell permeability using a combination of MO-calculation and neural network.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

QSAR model for drug human oral bioavailability.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Prediction of drug solubility from Monte Carlo simulations.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Aqueous solubility prediction of drugs based on molecular topology and neural network modeling.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

A general pattern for substrate recognition by P-glycoprotein.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Polar molecular surface properties predict the intestinal absorption of drugs in humans.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2751421

Solubility prediction by recursive partitioning

21 September 2018

1 reference

12 December 2020

Predicting human oral bioavailability of a compound: development of a novel quantitative structure-bioavailability relationship

1 reference

12 December 2020

Trends in solubility of polymorphs

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12 December 2020

The "latent membrane permeability" concept: QSPR analysis of inter/intralaboratory variable Caco-2 permeability

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12 December 2020

Quantitative structure/property relationship analysis of Caco-2 permeability using a genetic algorithm-based partial least squares method

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12 December 2020

Experimental and computational screening models for prediction of aqueous drug solubility

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12 December 2020

Stereochemical aspects of the molecular pharmaceutics of ibuprofen

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12 December 2020

Crystal structure prediction of aminols: advantages of a supramolecular synthon approach with experimental structures

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12 December 2020

Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods

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12 December 2020

A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture

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12 December 2020

Classification structure-activity relations (C-SAR) in prediction of human intestinal absorption

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12 December 2020

High-Throughput,In SilicoPrediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors

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12 December 2020

Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules

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Biopharmaceutics classification system: the scientific basis for biowaiver extensions

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12 December 2020

Can we predict lattice energy from molecular structure?

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12 December 2020

Use of classification regression tree in predicting oral absorption in humans

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12 December 2020

Molecular modeling of phenothiazines and related drugs as multidrug resistance modifiers: a comparative molecular field analysis study

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12 December 2020

Influence of molecular flexibility and polar surface area metrics on oral bioavailability in the rat

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12 December 2020

Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

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12 December 2020

ADME evaluation. 2. A computer model for the prediction of intestinal absorption in humans

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12 December 2020

Identifiers

DOI

10.1208/AAPSJ080104

1 reference

Dimensions Publication ID

14 August 2017

0 references

1 reference

14 August 2017

PubMed publication ID

16584131

1 reference