Computational methods for the prediction of 'drug-likeness' (Q33826560)

29 July 2017

Computational methods for the prediction of 'drug-likeness' (English)

1 reference

29 July 2017

Clark DE

1

1 reference

PubMed ID

10652455

29 July 2017

Pickett SD

series ordinal

2

1 reference

29 July 2017

1 February 2000

1 reference

29 July 2017

1 reference

29 July 2017

5

1 reference

29 July 2017

2

1 reference

29 July 2017

49-58

1 reference

Pharmacokinetics and metabolism in early drug discovery

29 July 2017

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Advances in drug metabolism screening

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Recognizing molecules with drug-like properties

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Virtual screening—an overview

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Strategic Pooling of Compounds for High-Throughput Screening

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Identification of biological activity profiles using substructural analysis and genetic algorithms.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

A scoring scheme for discriminating between drugs and nondrugs.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Absorption prediction from physicochemical parameters

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Simple Method of Calculating Octanol/Water Partition Coefficient

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Correlation of drug absorption with molecular surface properties

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Predicting drug absorption from molecular surface properties based on molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Prediction of human intestinal absorption of drug compounds from molecular structure.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Strategies toward predicting peptide cellular permeability from computed molecular descriptors.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

CNS drug design based on principles of blood-brain barrier transport

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

In vitro model for evaluating drug transport across the blood-brain barrier

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Microdialysis for pharmacokinetic analysis of drug transport to the brain

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Predicting blood-brain transport of drugs: a computational approach

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Blood-brain barrier permeation: molecular parameters governing passive diffusion

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

On the partition of ampholytes: application to blood-brain distribution.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Computation of brain-blood partitioning of organic solutes via free energy calculations.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Theoretical calculation and prediction of brain-blood partitioning of organic solutes using MolSurf parametrization and PLS statistics.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares (PLS) modeling.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Enhancing the hit-to-lead properties of lead optimization libraries

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Molecular factors influencing drug transfer across the blood-brain barrier.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

Investigation into the correlation between the structure of hydroxypyridinones and blood-brain barrier permeability.

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

https://api.crossref.org/works/10.1016%2FS1359-6446%2899%2901451-8

7 January 2021

10.1016/S1359-6446(99)01451-8

Identifiers

DOI

1 reference

29 July 2017

1 reference

PubMed ID

10652455