Analog series-based (ASB) scaffolds shared between ZINC and ChEMBL (version 22), ZINC and PubChem and all the three databases are provided as three separate files. For each ASB scaffold, the SMILES representation of ZINC compounds is provided. In addition, the number of ZINC compounds, the number and the list of targets it was annotated with is reported. A README file is also given
Two databases comprising a total of 13,886 (i)dsMMP-cliffs (93 target sets) and 8140 (i)dsRMMP- clif...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
From the ChEMBL database, 852 activity cliffs (ACs) with dual-atom replacements were extracted which...
Analog series-based (ASB) scaffolds shared between ZINC and ChEMBL (version 22), ZINC and PubChem an...
<p>The entire collection of 23,791 unique ASB scaffolds generated from compounds from Probes and Dru...
<p>Reported is the activity information for the 12,294 analog series-based (ASB) scaffolds extracted...
<p>The file contains 1400 analog series that consist of DCM compounds from PubChem and their bioacti...
A total of 702 crystallographic ligands with activity against multiple targets from different protei...
<p>The analog database consisting of 1,297,204 virtual compounds is provided. Virtual compounds are ...
The datasets consist of analog series and key compounds extracted from ChEMBL, PubChem, and DrugBank...
Compound activity data sets for the 15 biological targets are deposited, along with structure-activi...
Analog series were systematically extracted from more than 650 000 bioactive compounds originating f...
<p>A list of 779 scaffolds extracted from approved drugs is provided. For each scaffold, the number ...
Many questions about the biological activity and availability of small molecules remain inaccessible...
This dataset was collected and integrated from ZINC and eMolecules databases, bringing together the ...
Two databases comprising a total of 13,886 (i)dsMMP-cliffs (93 target sets) and 8140 (i)dsRMMP- clif...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
From the ChEMBL database, 852 activity cliffs (ACs) with dual-atom replacements were extracted which...
Analog series-based (ASB) scaffolds shared between ZINC and ChEMBL (version 22), ZINC and PubChem an...
<p>The entire collection of 23,791 unique ASB scaffolds generated from compounds from Probes and Dru...
<p>Reported is the activity information for the 12,294 analog series-based (ASB) scaffolds extracted...
<p>The file contains 1400 analog series that consist of DCM compounds from PubChem and their bioacti...
A total of 702 crystallographic ligands with activity against multiple targets from different protei...
<p>The analog database consisting of 1,297,204 virtual compounds is provided. Virtual compounds are ...
The datasets consist of analog series and key compounds extracted from ChEMBL, PubChem, and DrugBank...
Compound activity data sets for the 15 biological targets are deposited, along with structure-activi...
Analog series were systematically extracted from more than 650 000 bioactive compounds originating f...
<p>A list of 779 scaffolds extracted from approved drugs is provided. For each scaffold, the number ...
Many questions about the biological activity and availability of small molecules remain inaccessible...
This dataset was collected and integrated from ZINC and eMolecules databases, bringing together the ...
Two databases comprising a total of 13,886 (i)dsMMP-cliffs (93 target sets) and 8140 (i)dsRMMP- clif...
The screening of a reduced yet diverse and synthesizable region of the chemical space is a critical ...
From the ChEMBL database, 852 activity cliffs (ACs) with dual-atom replacements were extracted which...