(Q34988235)

5 August 2017

1 reference

title

Integration of virtual and high-throughput screening (English)

1 reference

5 August 2017

1

Jürgen Bajorath

1 reference

5 August 2017

publication date

1 November 2002

1 reference

Nature Reviews Drug Discovery

5 August 2017

published in

1 reference

5 August 2017

volume

1

1 reference

5 August 2017

issue

11

1 reference

5 August 2017

page(s)

882-894

1 reference

High Throughput Screening for Drug Discovery: Continually Transitioning into New Technology

5 August 2017

cites work

1 reference

Rational drug discovery revisited: interfacing experimental programs with bio- and chemo-informatics

31 March 2020

1 reference

Drug discovery: a historical perspective

31 March 2020

1 reference

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

31 March 2020

1 reference

Combinatorial informatics in the post-genomics ERA.

31 March 2020

1 reference

Structure-based strategies for drug design and discovery

31 March 2020

1 reference

Principles of docking: An overview of search algorithms and a guide to scoring functions

31 March 2020

1 reference

Chemical Similarity Searching

31 March 2020

1 reference

The characterization of chemical structures using molecular properties. A survey

31 March 2020

1 reference

Substructural analysis. Novel approach to the problem of drug design

31 March 2020

1 reference

Searching for pharmacophores in large coordinate data bases and its use in drug design

31 March 2020

1 reference

3D database searching in drug design

31 March 2020

1 reference

Automatic generation of 3D-atomic coordinates for organic molecules

31 March 2020

1 reference

Prospective identification of biologically active structures by topomer shape similarity searching

31 March 2020

1 reference

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

31 March 2020

1 reference

The E-state as the basis for molecular structure space definition and structure similarity

31 March 2020

1 reference

Database organization and searching with E-State indices

31 March 2020

1 reference

Latent semantic structure indexing (LaSSI) for defining chemical similarity

31 March 2020

1 reference

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.

31 March 2020

1 reference

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

31 March 2020

1 reference

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

31 March 2020

1 reference

Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation

31 March 2020

1 reference

Evaluation of descriptors and mini-fingerprints for the identification of molecules with similar activity

31 March 2020

1 reference

Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods

31 March 2020

1 reference

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

31 March 2020

1 reference

Pharmacophore fingerprinting. 1. Application to QSAR and focused library design

31 March 2020

1 reference

A rapid computational method for lead evolution: description and application to alpha(1)-adrenergic antagonists

31 March 2020

1 reference

Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors

31 March 2020

1 reference

Metric Validation and the Receptor-Relevant Subspace Concept

31 March 2020

1 reference

Binning schemes for partition-based compound selection.

31 March 2020

1 reference

A fractal approach for selecting an appropriate bin size for cell-based diversity estimation

31 March 2020

1 reference

Molecular descriptors for effective classification of biologically active compounds based on principal component analysis identified by a genetic algorithm.

31 March 2020

1 reference

An efficient projection protocol for chemical databases: singular value decomposition combined with truncated-newton minimization

31 March 2020

1 reference

Classification of biologically active compounds by median partitioning

31 March 2020

1 reference

Why do we need so many chemical similarity search methods?

31 March 2020

1 reference

Virtual screening—an overview

31 March 2020

1 reference

Strategic Pooling of Compounds for High-Throughput Screening

31 March 2020

1 reference

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

31 March 2020

1 reference

Estimation of the aqueous solubility of organic molecules by the group contribution approach.

31 March 2020

1 reference

Prediction of drug solubility from structure

31 March 2020

1 reference

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

31 March 2020

1 reference

Prediction of drug absorption using multivariate statistics

31 March 2020

1 reference

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

31 March 2020

1 reference

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

31 March 2020

1 reference

The properties of known drugs. 1. Molecular frameworks

31 March 2020

1 reference

The most common chemical replacements in drug-like compounds.

31 March 2020

1 reference

Property distribution of drug-related chemical databases.

31 March 2020

1 reference

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

31 March 2020

1 reference

Simple selection criteria for drug-like chemical matter

31 March 2020

1 reference

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

31 March 2020

1 reference

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

31 March 2020

1 reference

A scoring scheme for discriminating between drugs and nondrugs.

31 March 2020

1 reference

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

31 March 2020

1 reference

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

31 March 2020

1 reference

Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs

31 March 2020

1 reference

Designing libraries with CNS activity

31 March 2020

1 reference

The new pre-preclinical paradigm: compound optimization in early and late phase drug discovery

31 March 2020

1 reference

QSAR model for drug human oral bioavailability.

31 March 2020

1 reference

Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6

31 March 2020

1 reference

Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction

31 March 2020

1 reference

Visual exploration of HTS databases: bridging the gap between chemistry and biology

31 March 2020

1 reference

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

31 March 2020

1 reference

Binary formal inference-based recursive modeling using multiple atom and physicochemical property class pair and torsion descriptors as decision criteria

31 March 2020

1 reference

Retrospective analysis of an experimental high-throughput screening data set by recursive partitioning

31 March 2020

1 reference

Results of a new classification algorithm combining K nearest neighbors and recursive partitioning.

31 March 2020

1 reference

On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds

31 March 2020

1 reference

Analysis of large screening data sets via adaptively grown phylogenetic-like trees.

31 March 2020

1 reference

Data analysis of high-throughput screening results: application of multidomain clustering to the NCI anti-HIV data set.

31 March 2020

1 reference

Development, characterization and application of predictive-toxicology models

31 March 2020

1 reference

LeadScope: software for exploring large sets of screening data

31 March 2020

1 reference

Application of BCUT metrics and genetic algorithm in binary QSAR analysis.

31 March 2020

1 reference

Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands

31 March 2020

1 reference

Distinguishing between natural products and synthetic molecules by descriptor Shannon entropy analysis and binary QSAR calculations

31 March 2020

1 reference

Differential Shannon entropy analysis identifies molecular property descriptors that predict aqueous solubility of synthetic compounds with high accuracy in binary QSAR calculations.

31 March 2020

1 reference

Prediction of biological activity for high-throughput screening using binary kernel discrimination.

31 March 2020

1 reference

Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.

31 March 2020

1 reference

Identification of potent and novel alpha4beta1 antagonists using in silico screening

31 March 2020

1 reference

Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation

31 March 2020

1 reference

Methods for compound selection focused on hits and application in drug discovery

31 March 2020

1 reference

Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks.

31 March 2020

1 reference

Diversity screening versus focussed screening in drug discovery

31 March 2020

1 reference

Do structurally similar molecules have similar biological activity?

31 March 2020

1 reference

CerBeruS: a system supporting the sequential screening process

31 March 2020

1 reference

Use of recursive partitioning in the sequential screening of G-protein-coupled receptors

31 March 2020

1 reference

Predicting ligand binding to proteins by affinity fingerprinting

31 March 2020

1 reference

Bioactive diversity and screening library selection via affinity fingerprinting

31 March 2020

1 reference

A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

31 March 2020

1 reference

Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase

31 March 2020

1 reference

Docking into knowledge-based potential fields: a comparative evaluation of DrugScore

31 March 2020

1 reference

A model binding site for testing scoring functions in molecular docking

31 March 2020

1 reference

31 March 2020

Identifiers

DOI

10.1038/NRD941

1 reference

Dimensions Publication ID

5 August 2017

1030232203

0 references

1 reference