Virtual screening of virtual libraries (Q30939415)

27 June 2017

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title

Virtual screening of virtual libraries (English)

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27 June 2017

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Darren V S Green

1

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27 June 2017

publication date

1 January 2003

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Progress in medicinal chemistry

27 June 2017

published in

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27 June 2017

volume

41

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27 June 2017

page(s)

61-97

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

27 June 2017

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Virtual screening—an overview

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Virtual screening: an effective tool for lead structure discovery?

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The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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7 January 2021

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7 January 2021

Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins.

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7 January 2021

A fast flexible docking method using an incremental construction algorithm.

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7 January 2021

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

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7 January 2021

A general and fast scoring function for protein-ligand interactions: a simplified potential approach.

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7 January 2021

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7 January 2021

Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices.

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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

Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

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7 January 2021

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7 January 2021

A new method for predicting binding affinity in computer-aided drug design

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7 January 2021

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

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7 January 2021

Detailed analysis of scoring functions for virtual screening

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7 January 2021

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

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7 January 2021

A scoring scheme for discriminating between drugs and nondrugs.

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7 January 2021

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

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7 January 2021

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

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7 January 2021

Computational methods for the prediction of 'drug-likeness'

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7 January 2021

Is there a difference between leads and drugs? A historical perspective

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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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7 January 2021

Application of high-throughput screening techniques to drug discovery.

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7 January 2021

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

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7 January 2021

Predicting blood-brain barrier permeation from three-dimensional molecular structure.

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7 January 2021

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

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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

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7 January 2021

Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation

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7 January 2021

A new method for the estimation of the aqueous solubility of organic compounds

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7 January 2021

Neural network modeling for estimation of the aqueous solubility of structurally related drugs.

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7 January 2021

QSAR model for drug human oral bioavailability.

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7 January 2021

A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism

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7 January 2021

Lead generation using pharmacophore mapping and three-dimensional database searching: application to muscarinic M(3) receptor antagonists

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7 January 2021

Discovery of HIV-1 integrase inhibitors by pharmacophore searching.

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7 January 2021

Discovery of novel aldose reductase inhibitors using a protein structure-based approach: 3D-database search followed by design and synthesis.

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7 January 2021

A novel approach for the virtual screening and rational design of anticancer compounds.

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7 January 2021

New approach to molecular docking and its application to virtual screening of chemical databases

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7 January 2021

Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening

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7 January 2021

Adenosine analogues as selective inhibitors of glyceraldehyde-3-phosphate dehydrogenase of Trypanosomatidae via structure-based drug design

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7 January 2021

The discovery of steroids and other novel FKBP inhibitors using a molecular docking program

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7 January 2021

Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.

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7 January 2021

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

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7 January 2021

Implementation of a system for reagent selection and library enumeration, profiling, and design

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7 January 2021

A New Atom-Additive Method for Calculating Partition Coefficients

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7 January 2021

Where are the GaPs? A rational approach to monomer acquisition and selection

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7 January 2021

Synergy between combinatorial chemistry and de novo design.

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7 January 2021

CombiDOCK: structure-based combinatorial docking and library design

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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

A fast algorithm for searching for molecules containing a pharmacophore in very large virtual combinatorial libraries

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7 January 2021

Oriented substituent pharmacophore PRopErtY space (OSPPREYS): a substituent-based calculation that describes combinatorial library products better than the corresponding product-based calculation

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7 January 2021

Multidimensional scaling of similarity

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7 January 2021

Scalable methods for the construction and analysis of virtual combinatorial libraries

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7 January 2021

Combinatorial library design for diversity, cost efficiency, and drug-like character

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7 January 2021

Kolmogorov-Smirnov statistic and its application in library design

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7 January 2021

New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick

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7 January 2021

Rational combinatorial library design. 1. Focus-2D: a new approach to the design of targeted combinatorial chemical libraries

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7 January 2021

PLUMS: a program for the rapid optimization of focused libraries.

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7 January 2021

Designing combinatorial library mixtures using a genetic algorithm

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7 January 2021

Beyond mere diversity: tailoring combinatorial libraries for drug discovery

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7 January 2021

Combinatorial library design using a multiobjective genetic algorithm

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7 January 2021

SPROUT: recent developments in the de novo design of molecules

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7 January 2021

A genetic algorithm for the automated generation of molecules within constraints.

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7 January 2021

Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript

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7 January 2021

Designing targeted libraries with genetic algorithms

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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

RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

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7 January 2021

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.

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7 January 2021

Potent, low-molecular-weight non-peptide inhibitors of malarial aspartyl protease plasmepsin II.

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7 January 2021

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

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7 January 2021

"Diversomers": an approach to nonpeptide, nonoligomeric chemical diversity

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7 January 2021

10.1016/S0079-6468(02)41002-8

Identifiers

DOI

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27 June 2017

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