(Q36043183)

11 August 2017

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title

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates (English)

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11 August 2017

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3

Søren Brunak

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Flemming Steen Jørgensen

series ordinal

2

object named as

Flemming Steen Jørgensen

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11 August 2017

Svava Osk Jónsdóttir

1

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11 August 2017

language of work or name

English

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publication date

15 February 2005

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11 August 2017

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11 August 2017

volume

21

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11 August 2017

issue

10

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11 August 2017

page(s)

2145-2160

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

11 August 2017

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21 January 2018

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An integrated SOM-fuzzy ARTMAP neural system for the evaluation of toxicity

21 January 2018

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Property distributions: differences between drugs, natural products, and molecules from combinatorial chemistry

21 January 2018

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Selecting compounds for focused screening using linear discriminant analysis and artificial neural networks

21 January 2018

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Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

21 January 2018

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Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries

21 January 2018

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21 January 2018

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

21 January 2018

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

21 January 2018

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Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions

21 January 2018

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21 January 2018

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LIGAND: database of chemical compounds and reactions in biological pathways

21 January 2018

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Computer systems for the prediction of toxicity: an update

21 January 2018

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Utilising structural knowledge in drug design strategies: applications using Relibase.

21 January 2018

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

21 January 2018

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Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions

21 January 2018

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21 January 2018

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Selection of representative protein data sets

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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

21 January 2018

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21 January 2018

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Computer systems for the prediction of xenobiotic metabolism

21 January 2018

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Substrate SARs in human P450s

21 January 2018

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

21 January 2018

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Theoretical property predictions

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Chemical database techniques in drug discovery

21 January 2018

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Selection criteria for drug-like compounds

21 January 2018

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Simple selection criteria for drug-like chemical matter

21 January 2018

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Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks

21 January 2018

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21 January 2018

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Understanding 'Global' Systems Biology: Metabonomics and the Continuum of Metabolism

21 January 2018

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21 January 2018

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Computational approaches to the prediction of the blood-brain distribution

21 January 2018

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Property distribution of drug-related chemical databases.

21 January 2018

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Chemical space navigation in lead discovery

21 January 2018

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21 January 2018

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Toward minimalistic modeling of oral drug absorption.

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Integration of chemical-genetic and genetic interaction data links bioactive compounds to cellular target pathways

21 January 2018

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21 January 2018

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Development of human protein reference database as an initial platform for approaching systems biology in humans

21 January 2018

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Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE).

21 January 2018

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Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms

21 January 2018

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Distributed structure-searchable toxicity (DSSTox) public database network: a proposal

21 January 2018

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Modeling blood-brain barrier partitioning using the electrotopological state

21 January 2018

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A scoring scheme for discriminating between drugs and nondrugs.

21 January 2018

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Database of homology-derived protein structures and the structural meaning of sequence alignment

21 January 2018

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Bio- and chemo-informatics beyond data management: crucial challenges and future opportunities

21 January 2018

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21 January 2018

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21 January 2018

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META. 2. A dictionary model of mammalian xenobiotic metabolism.

21 January 2018

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Prediction of physicochemical properties based on neural network modelling

21 January 2018

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Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

21 January 2018

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ADMET in silico modelling: towards prediction paradise?

21 January 2018

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Property-based design: optimization of drug absorption and pharmacokinetics

21 January 2018

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Comparison of the NCI open database with seven large chemical structural databases.

21 January 2018

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Potential drugs and nondrugs: prediction and identification of important structural features

21 January 2018

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Prediction of 'drug-likeness'.

21 January 2018

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Virtual screening—an overview

21 January 2018

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

21 January 2018

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

21 January 2018

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Chemoinformatics - similarity and diversity in chemical libraries

21 January 2018

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21 January 2018

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Comparison of ranking methods for virtual screening in lead-discovery programs

21 January 2018

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Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.

21 January 2018

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DIP, the Database of Interacting Proteins: a research tool for studying cellular networks of protein interactions

21 January 2018

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Drug-like index: a new approach to measure drug-like compounds and their diversity

21 January 2018

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A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds

21 January 2018

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

21 January 2018

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Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists

21 January 2018

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MINT: a Molecular INTeraction database

21 January 2018

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Estimation of the Aqueous Solubility of Organic Compounds Using Molecular Connectivity indices

21 January 2018

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10.1093/BIOINFORMATICS/BTI314

21 January 2018

Identifiers

DOI

1 reference

journals/bioinformatics/JonsdottirJB05

11 August 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference