MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs

2012 ◽  
Vol 52 (5) ◽  
pp. 1138-1145 ◽  
Author(s):  
Xiaoying Hu ◽  
Ye Hu ◽  
Martin Vogt ◽  
Dagmar Stumpfe ◽  
Jürgen Bajorath
Keyword(s):  
Matched Molecular Pairs ◽  
Systematic Identification ◽  
Activity Cliffs

scholarly journals Systematic identification of target set-dependent activity cliffs

2019 ◽  
Vol 5 (2) ◽  
pp. FSO363 ◽  
Author(s):  
Huabin Hu ◽  
Dagmar Stumpfe ◽  
Jürgen Bajorath
Keyword(s):  
Dependent Activity ◽  
Target Set ◽  
Systematic Identification ◽  
Activity Cliffs

scholarly journals Matched molecular pair-based data sets for computer-aided medicinal chemistry

F1000Research ◽  
2014 ◽  
Vol 3 ◽  
pp. 36 ◽  
Author(s):  
Ye Hu ◽  
Antonio de la Vega de León ◽  
Bijun Zhang ◽  
Jürgen Bajorath
Keyword(s):  
Scientific Community ◽  
Medicinal Chemistry ◽  
Data Sets ◽  
Research Projects ◽  
High Confidence ◽  
Activity Data ◽  
Structural Modifications ◽  
Matched Molecular Pairs ◽  
Structure Activity ◽  
Activity Cliffs

Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the latest release of the ChEMBL database for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community.

Systematic Identification and Classification of Three-Dimensional Activity Cliffs

2012 ◽  
Vol 52 (6) ◽  
pp. 1490-1498 ◽  
Author(s):  
Ye Hu ◽  
Norbert Furtmann ◽  
Michael Gütschow ◽  
Jürgen Bajorath
Keyword(s):  
Three Dimensional ◽  
Systematic Identification ◽  
Activity Cliffs

scholarly journals Increasing the public activity cliff knowledge base with new categories of activity cliffs

2020 ◽  
Vol 6 (5) ◽  
pp. FSO472
Author(s):  
Huabin Hu ◽  
Jürgen Bajorath
Keyword(s):  
Knowledge Base ◽  
Structural Characteristics ◽  
Public Knowledge ◽  
Target Distribution ◽  
The Public ◽  
Public Activity ◽  
Activity Cliff ◽  
Systematic Identification ◽  
Dual Site ◽  
Activity Cliffs

Aim: Extending the public knowledge base of activity cliffs (ACs) with new categories of ACs having special structural characteristics. Methodology: Dual-site ACs, isomer ACs and ACs with privileged substructures are described and their systematic identification is detailed. Exemplary results & data: More than 7400 new ACs belonging to different categories with activity against more than 200 targets were identified and are made publicly available. Limitations & next steps: For dual-site ACs, limited numbers of isomers are available as structural analogs for rationalizing contributions to AC formation. The search for such analogs will continue. In addition, the target distribution of ACs containing privileged substructures will be further analyzed.

scholarly journals Matched molecular pair-based data sets for computer-aided medicinal chemistry

F1000Research ◽  
2014 ◽  
Vol 3 ◽  
pp. 36 ◽  
Author(s):  
Ye Hu ◽  
Antonio de la Vega de León ◽  
Bijun Zhang ◽  
Jürgen Bajorath
Keyword(s):  
Scientific Community ◽  
Medicinal Chemistry ◽  
Data Sets ◽  
Research Projects ◽  
High Confidence ◽  
Activity Data ◽  
Structural Modifications ◽  
Matched Molecular Pairs ◽  
Structure Activity ◽  
Activity Cliffs

Matched molecular pairs (MMPs) are widely used in medicinal chemistry to study changes in compound properties including biological activity, which are associated with well-defined structural modifications. Herein we describe up-to-date versions of three MMP-based data sets that have originated from in-house research projects. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The data sets have in common that they have been derived from compounds included in the ChEMBL database (release 17) for which high-confidence activity data are available. Thus, the activity data associated with MMP-based activity cliffs, SAR transfer series, and retrosynthetic MMPs cover the entire spectrum of current pharmaceutical targets. Our data sets are made freely available to the scientific community.

Systematic identification of novel lincRNAs involved in chemoresistance using CRISPR/Cas9 screens

2016 ◽  
Vol 54 (08) ◽  
Author(s):  
T Zhan ◽  
LI Franke ◽  
M Arnold ◽  
M Breinig ◽  
F Heigwer ◽  
...  
Keyword(s):  
Systematic Identification

ASTERACEOUS FLORA OF TERAI REGION OF EASTERN UTTAR PRADESH, INDIA

2017 ◽  
Vol 23 (1) ◽  
Author(s):  
KANCHAN LATA
Keyword(s):  
Uttar Pradesh ◽  
Eastern Uttar Pradesh ◽  
Systematic Identification

The systematic identification of 78 species belonging to 51 genera reported from Terai region of Eastern Uttar Pradesh, India. The present paper provides key to genera, list of plant with their habit, phenology and voucher number of each species.

Sign in / Sign up

Export Citation Format

Share Document