Lista de obras -

Biodiversity of small molecules – a new perspective in screening set selection ⬇️

artículo científico publicado el 20 de febrero de 2013

Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive Molecules ⬇️

artículo científico publicado el 5 de marzo de 2013

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

artículo científico publicado el 20 de febrero de 2012

Core trees and consensus fragment sequences for molecular representation and similarity analysis

artículo científico publicado en 2008

Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes

artículo científico publicado en 2013

Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits

artículo científico publicado en 2009

Fragment formal concept analysis accurately classifies compounds with closely related biological activities

artículo científico publicado en 2009

Identifying mechanism-of-action targets for drugs and probes.

artículo científico publicado en 2012

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

scholarly article by Ye Hu et al published 17 April 2009 in ChemMedChem

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

artículo científico publicado el 10 de junio de 2012

Many approved drugs have bioactive analogs with different target annotations

artículo científico publicado en 2014

Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores

artículo científico publicado en 2007

Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers

artículo científico publicado en 2009

Molecular Formal Concept Analysis for compound selectivity profiling in biologically annotated databases

artículo científico publicado en 2009

Molecular test systems for computational selectivity studies and systematic analysis of compound selectivity profiles

artículo científico publicado en 2011

Random molecular fragment methods in computational medicinal chemistry.

artículo científico publicado en 2008

RelACCS-FP: a structural minimalist approach to fingerprint design

artículo científico publicado en 2008

Relevance of feature combinations for similarity searching using general or activity class-directed molecular fingerprints

artículo científico publicado en 2009

Rethinking molecular similarity: comparing compounds on the basis of biological activity.

artículo científico

Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets.

artículo científico

Similarity searching using fingerprints of molecular fragments involved in protein-ligand interactions

scientific article published on 01 December 2008

Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families

artículo científico publicado en 2010

Topological fragment index for the analysis of molecular substructures and their topological environment in active compounds

scientific article published on 01 February 2009

Lista de obras de

Biodiversity of small molecules – a new perspective in screening set selection ⬇️

Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive Molecules ⬇️

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

Core trees and consensus fragment sequences for molecular representation and similarity analysis

Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes

Filtering and counting of extended connectivity fingerprint features maximizes compound recall and the structural diversity of hits

Fragment formal concept analysis accurately classifies compounds with closely related biological activities

Identifying mechanism-of-action targets for drugs and probes.

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

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

Many approved drugs have bioactive analogs with different target annotations

Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores

Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers

Molecular Formal Concept Analysis for compound selectivity profiling in biologically annotated databases

Molecular test systems for computational selectivity studies and systematic analysis of compound selectivity profiles

Random molecular fragment methods in computational medicinal chemistry.

RelACCS-FP: a structural minimalist approach to fingerprint design

Relevance of feature combinations for similarity searching using general or activity class-directed molecular fingerprints

Rethinking molecular similarity: comparing compounds on the basis of biological activity.

Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets.

Similarity searching using fingerprints of molecular fragments involved in protein-ligand interactions

Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families

Topological fragment index for the analysis of molecular substructures and their topological environment in active compounds