Progress in the analysis of multiple activity profile of screening data using computational approaches (Q30845109)

27 June 2017

title

Progress in the analysis of multiple activity profile of screening data using computational approaches (English)

1 reference

27 June 2017

author name string

Vicente F Kuyoc-Carrillo

series ordinal

1

1 reference

27 June 2017

José L Medina-Franco

series ordinal

2

1 reference

27 June 2017

publication date

1 August 2014

1 reference

Drug Development Research

27 June 2017

published in

1 reference

27 June 2017

volume

75

1 reference

27 June 2017

issue

5

1 reference

27 June 2017

page(s)

313-323

1 reference

Exploring the chemical space of multitarget ligands using aligned self-organizing maps

27 June 2017

cites work

1 reference

Chemoinformatic characterization of activity and selectivity switches of antiprotozoal compounds.

21 January 2018

1 reference

Model for high-throughput screening of multitarget drugs in chemical neurosciences: synthesis, assay, and theoretic study of rasagiline carbamates.

21 January 2018

1 reference

Automated design of ligands to polypharmacological profiles.

21 January 2018

1 reference

Systematic exploration of dual-acting modulators from a combined medicinal chemistry and biology perspective

21 January 2018

1 reference

Prediction of polypharmacological profiles of drugs by the integration of chemical, side effect, and therapeutic space

21 January 2018

1 reference

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

21 January 2018

1 reference

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

21 January 2018

1 reference

Exploring the biologically relevant chemical space for drug discovery.

21 January 2018

1 reference

Design of multitarget activity landscapes that capture hierarchical activity cliff distributions

21 January 2018

1 reference

Matched molecular pair analysis of small molecule microarray data identifies promiscuity cliffs and reveals molecular origins of extreme compound promiscuity

21 January 2018

1 reference

Predicting drug-target interactions from chemical and genomic kernels using Bayesian matrix factorization.

21 January 2018

1 reference

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

21 January 2018

1 reference

Identification of multitarget activity ridges in high-dimensional bioactivity spaces

21 January 2018

1 reference

Quantifying the relationships among drug classes

21 January 2018

1 reference

HEMD: an integrated tool of human epigenetic enzymes and chemical modulators for therapeutics

21 January 2018

1 reference

Relating protein pharmacology by ligand chemistry

21 January 2018

1 reference

Exploration of the Topology of Chemical Spaces with Network Measures

21 January 2018

1 reference

Chemotography for multi-target SAR analysis in the context of biological pathways

21 January 2018

1 reference

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 January 2018

1 reference

The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs?

21 January 2018

1 reference

Data visualization during the early stages of drug discovery

21 January 2018

1 reference

Activity landscape modeling of PPAR ligands with dual-activity difference maps.

21 January 2018

1 reference

Scanning structure-activity relationships with structure-activity similarity and related maps: from consensus activity cliffs to selectivity switches

21 January 2018

1 reference

Activity cliffs: facts or artifacts?

21 January 2018

1 reference

Progress in the Visualization and Mining of Chemical and Target Spaces.

21 January 2018

1 reference

Shifting from the single to the multitarget paradigm in drug discovery

21 January 2018

1 reference

The topology of drug-target interaction networks: implicit dependence on drug properties and target families

21 January 2018

1 reference

Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors

21 January 2018

1 reference

Global mapping of pharmacological space

21 January 2018

1 reference

Empirical statistical estimates for sequence similarity searches.

21 January 2018

1 reference

From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds

21 January 2018

1 reference

Contribution of 2D and 3D structural features of drug molecules in the prediction of Drug Profile Matching.

21 January 2018

1 reference

Predicting drug polypharmacology using a novel surface property similarity-based approach.

21 January 2018

1 reference

Polypharmacology - foe or friend?

21 January 2018

1 reference

Assessing different classification methods for virtual screening

21 January 2018

1 reference

Target specific compound identification using a support vector machine.

21 January 2018

1 reference

The graphical representation of ADME-related molecule properties for medicinal chemists

21 January 2018

1 reference

Structure-Based Approaches to Target Fishing and Ligand Profiling

21 January 2018

1 reference

Towards the Next Generation of Computational Chemogenomics Tools

21 January 2018

1 reference

De novo design of multitarget ligands with an iterative fragment-growing strategy

21 January 2018

1 reference

Drug effect prediction by polypharmacology-based interaction profiling

21 January 2018

1 reference

Comparison of molecular fingerprint methods on the basis of biological profile data

21 January 2018

1 reference

Classification of scaffold-hopping approaches

21 January 2018

1 reference

21 January 2018

1 reference

From Activity Cliffs to Activity Ridges: Informative Data Structures for SAR Analysis

21 January 2018

1 reference

Data mining of protein-binding profiling data identifies structural modifications that distinguish selective and promiscuous compounds

21 January 2018

1 reference

Single R-Group Polymorphisms (SRPs) and R-cliffs: an intuitive framework for analyzing and visualizing activity cliffs in a single analog series

21 January 2018

1 reference

7 January 2021

MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs

1 reference

7 January 2021

ReverseScreen3D: a structure-based ligand matching method to identify protein targets

1 reference

7 January 2021

Large-scale prediction and testing of drug activity on side-effect targets

1 reference

7 January 2021

Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure

1 reference

7 January 2021

CASE plots for the chemotype-based activity and selectivity analysis: a CASE study of cyclooxygenase inhibitors

1 reference

7 January 2021

Bioactivity landscape modeling: chemoinformatic characterization of structure-activity relationships of compounds tested across multiple targets

1 reference

7 January 2021

Identifiers

DOI

10.1002/DDR.21209

1 reference

27 June 2017

1 reference