(Q34880037)

5 August 2017

title

Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections (English)

1 reference

5 August 2017

8

Stuart L Schreiber

1 reference

5 August 2017

Paul A Clemons

1

1 reference

5 August 2017

J Anthony Wilson

2

1 reference

5 August 2017

Vlado Dančík

3

1 reference

5 August 2017

Sandrine Muller

4

1 reference

5 August 2017

Hyman A Carrinski

5

1 reference

5 August 2017

Bridget K Wagner

6

1 reference

5 August 2017

Angela N Koehler

7

1 reference

5 August 2017

language of work or name

English

0 references

publication date

11 April 2011

1 reference

Proceedings of the National Academy of Sciences of the United States of America

5 August 2017

published in

1 reference

5 August 2017

volume

108

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5 August 2017

issue

17

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5 August 2017

page(s)

6817-6822

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Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties

5 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Route to three-dimensional fragments using diversity-oriented synthesis

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Fragment-based domain shuffling approach for the synthesis of pyran-based macrocycles

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Grand challenge commentary: Accessing new chemical space for 'undruggable' targets

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

An aldol-based build/couple/pair strategy for the synthesis of medium- and large-sized rings: discovery of macrocyclic histone deacetylase inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Expanding stereochemical and skeletal diversity using petasis reactions and 1,3-dipolar cycloadditions

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Towards patient-based cancer therapeutics

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Stereochemical and skeletal diversity arising from amino propargylic alcohols

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Cheminformatics approaches to analyze diversity in compound screening libraries.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Enhancements of screening collections to address areas of unmet medical need: an industry perspective

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Current strategies for diversity-oriented synthesis

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Connecting synthetic chemistry decisions to cell and genome biology using small-molecule phenotypic profiling

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

ProSAR: a new methodology for combinatorial library design

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Using biological performance similarity to inform disaccharide library design

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Natural products in drug discovery

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

The impact of natural products upon modern drug discovery.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Application of belief theory to similarity data fusion for use in analog searching and lead hopping

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

New directions in library design and analysis

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

ChemBank: a small-molecule screening and cheminformatics resource database

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Lead-like, drug-like or "Pub-like": how different are they?

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Analysis of data fusion methods in virtual screening: similarity and group fusion

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Using high-throughput screening data to discriminate compounds with single-target effects from those with side effects

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

A practical view of 'druggability'.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

A chemoinformatics analysis of hit lists obtained from high-throughput affinity-selection screening

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Prediction of genotoxicity of chemical compounds by statistical learning methods

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Complex molecules: do they add value?

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Lessons from natural molecules

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Molecular properties that influence oral drug-like behavior.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Design of a compound screening collection for use in high throughput screening

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Molecular shape diversity of combinatorial libraries: a prerequisite for broad bioactivity.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Hit and lead generation: beyond high-throughput screening

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Combination of fingerprint-based similarity coefficients using data fusion

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Selection criteria for drug-like compounds

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

A comparison of physiochemical property profiles of development and marketed oral drugs

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

A structure-permeability study of small drug-like molecules.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Molecular properties that influence the oral bioavailability of drug candidates

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Differential Shannon Entropy as a sensitive measure of differences in database variability of molecular descriptors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

The mathematical theory of communication. 1963.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

Analysis of the Structure-Activity Relationship of the Sulfonamide Drugs Using Substituent Constants

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3084049

The influence of drug-like concepts on decision-making in medicinal chemistry

8 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

Ultrafast shape recognition to search compound databases for similar molecular shapes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

21 January 2018

Navigating the kinome

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

Effect of selection of molecular descriptors on the prediction of blood-brain barrier penetrating and nonpenetrating agents by statistical learning methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

Escape from flatland: increasing saturation as an approach to improving clinical success.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.1015024108

Random or rational design? Evaluation of diverse compound subsets from chemical structure databases

21 January 2018

1 reference

12 December 2020

SUBSTITUENT CONSTANTS FOR ALIPHATIC FUNCTIONS OBTAINED FROM PARTITION COEFFICIENTS

1 reference

12 December 2020

Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces--a benchmark for neighborhood behavior assessment of different in silico similarity metrics

1 reference

12 December 2020

Relationship of stereochemical and skeletal diversity of small molecules to cellular measurement space

1 reference

12 December 2020

Shannon entropy-based fingerprint similarity search strategy

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.1015024108

1 reference

5 August 2017

0 references

1 reference

5 August 2017

1 reference