(Q30755436)

26 June 2017

title

The impact of informatics and computational chemistry on synthesis and screening (English)

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26 June 2017

main subject

computational chemistry

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author name string

Charles J. Manly

series ordinal

1

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26 June 2017

Shirley Louise-May

series ordinal

2

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26 June 2017

Jack D. Hammer

series ordinal

3

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26 June 2017

publication date

1 November 2001

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26 June 2017

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26 June 2017

volume

6

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26 June 2017

issue

21

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26 June 2017

page(s)

1101-1110

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Virtual screening—an overview

26 June 2017

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Recognizing molecules with drug-like properties

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High-throughput approaches for evaluating absorption, distribution, metabolism and excretion properties of lead compounds

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7 January 2021

Pharmacokinetics and metabolism in early drug discovery

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ADME/PK as part of a rational approach to drug discovery

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7 January 2021

Predicting human safety: screening and computational approaches

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Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds

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7 January 2021

Beyond mere diversity: tailoring combinatorial libraries for drug discovery

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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

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7 January 2021

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7 January 2021

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

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Use of statistical and neural net approaches in predicting toxicity of chemicals.

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7 January 2021

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7 January 2021

Prospective identification of biologically active structures by topomer shape similarity searching

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7 January 2021

Toward general methods of targeted library design: topomer shape similarity searching with diverse structures as queries

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7 January 2021

Prediction of IC50 values for ACAT inhibitors from molecular structure.

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7 January 2021

Classification of kinase inhibitors using BCUT descriptors

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7 January 2021

Automated pharmacophore identification for large chemical data sets

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7 January 2021

Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening

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7 January 2021

Extraction of pharmacophore information from high-throughput screens

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7 January 2021

Multivariate Adaptive Regression Splines

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7 January 2021

Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks

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7 January 2021

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

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7 January 2021

The EVA spectral descriptor

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7 January 2021

A widely applicable set of descriptors

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7 January 2021

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

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7 January 2021

Prediction of drug absorption using multivariate statistics

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7 January 2021

Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics

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7 January 2021

New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures

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7 January 2021

Designing libraries with CNS activity

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7 January 2021

Molecular complexity and its impact on the probability of finding leads for drug discovery

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Virtual combinatorial syntheses and computational screening of new potential anti-herpes compounds

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7 January 2021

Analysis of a large structure/biological activity data set using recursive partitioning

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7 January 2021

Lipophilicity in PK design: methyl, ethyl, futile

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7 January 2021

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7 January 2021

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7 January 2021

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7 January 2021

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

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7 January 2021

Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity

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7 January 2021

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

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7 January 2021

A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6

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7 January 2021

Prediction of Drug Half-life Values of Antihistamines Based on the CODES/Neural Network Model

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7 January 2021

QT interval prolongation by non-cardiovascular drugs: issues and solutions for novel drug development

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7 January 2021

A shape-based machine learning tool for drug design

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7 January 2021

Quantitative binding site model generation: compass applied to multiple chemotypes targeting the 5-HT1A receptor

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7 January 2021

Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism

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7 January 2021

Genomics: saviour or millstone?

1 reference

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7 January 2021

10.1016/S1359-6446(01)01990-0

Identifiers

DOI

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26 June 2017

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