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11 results for “activity cliffs”
New Categories of Activity Cliffs
<p>7465 activity cliffs (ACs) are provided including ACs with two substitution sites (ds-ACs), isomer ACs (iso-ACs), and ACs containing privileged substructures (PS-ACs). See readme.txt for further details.</p>
Activity cliffs with dual-atom replacements and single-atom analogs
<p>From the ChEMBL database, 852 activity cliffs (ACs) with dual-atom replacements were extracted which were formed by compounds with high-confidence activity data. Each AC captured an at least 10-fold difference in compound potency. For a subset of these ACs, analogs with corresponding single-atom replacements were identified. The dual-atom ACs and available single-atom replacement analogs were provided (SMILES representation and ChEMBL compound ID). For each AC compound and analog, targets from ChEMBL are reported (with UniProt ID). The target shared by all associated compounds represents the primary AC target </p>
Detailed data sets of MMP-cliffs, SAR transfer series, RECAP-MMPs and compound activities
<p>An up-to-date version of three MMP-based data sets derived from compounds included in the latest release of ChEMBL is presented. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The structural data and information are provided in eight different files comprising the data sets of MMP-cliffs, SAR transfer series, and RECAP-MMPs. Compound activities are incorporated in files of RECAP-MMPs. For transfer series, substituted fragments are also provided. All MMP-cliffs, SAR transfer series with approximate or regular potency progression, and RECAP-MMPs are provided in canonical SMILES representation on a per-target basis separately for the Ki and IC50 subsets. The corresponding files are clearly designated.</p>
Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
<p>Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the K<sub>i</sub>, IC<sub>50</sub>, and K<sub>i</sub>/IC<sub>50</sub> sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.</p>
Compounds with multi-target activities forming target cliffs and selectivity cliffs
<p>On the basis of high-confidence activity data assembled from ChEMBL release 20, compounds active against one or more pairs of targets are provided (in the file 'Compounds_In_Target_Pairs.xlsx') for the K<sub>i</sub> and IC<sub>50</sub> value-based data sets, respectively. Target cliffs formed by selective compounds are listed in the file 'Target_Cliffs.xlsx'. In addition, selectivity cliffs formed by structurally analogous compounds with significantly different selectivity are given in the file 'Selectivity_Cliffs.xlsx'. The content of individual files is detailed in the README file.</p>
Target set-dependent activity cliffs
<p>Two databases comprising a total of 13,886<em> (i)sdMMP-cliffs</em> (93 target sets) and 8140 <em>(i)sdRMMP- cliffs</em> (73 target sets) are provided. For each of 93 and 73 target sets with sdMMP- and sdRMMP-cliffs, respectively, ChEMBL ID, target name, and corresponding PubChem assay IDs (AIDs) are reported and all ACs are provided including isdMMP-cliffs (21 of 93 sets) and isdRMMP-cliffs (eight of 73 sets). For each active AC compound, the ChEMBL ID, NonStereoAromaticSMILES (in-house version) representation, and potency value are given and for each inactive AC compound, the PubChem ID (CID) and SMILES representation.</p>
Classification of Binding Modes for Kinase-Inhibitor Complex Structures, 3D Activity Cliffs Formed by Kinase Inhibitors, and Structural Analogues of 3D-Cliff Compounds
<p>The classification of crystallographic binding modes is provided for 884 kinase-inhibitor complex structures that were assembled from PDB. In addition, a total of 105 three-dimensional activity cliffs formed by 3D kinase inhibitors are listed. Their corresponding potency information is also given. Furthermore, the 2D structural analogues of 3D cliff-forming inhibitors were identified from ChEMBL database, on the basis of matched molecular pairs. These analogs and their activity information are also provided.</p>
Knowledge base of two- and three-dimensional activity cliffs
<p>The result of up-to-date surveys and systematic analyses of 2D-cliffs including clusters, 3D-cliffs, and extensions of 3D-cliffs is made freely available in four separate data files. These files contain the list of 2D-cliffs and cliff clusters, 3D-cliffs, 3D-cliff-MMPs, and superpositions of complex X-ray structures and 3D ligands for selected targets. The data organization and information is detailed in <em>README.doc</em>.</p> <p> </p>
Dataset containing over 7,400 activity cliffs produced by 10 widely used single-atom modifications.
<p>A dataset containing 7,407 activity cliffs generated by single-atom modifications is provided. For each compound, its ChEMBL ID and atom modifications are included, along with PDB IDs when available</p>
Data from: Rock climbing activity and physical habitat attributes impact avian community diversity in cliff environments
Open the record for dataset details and reuse information.
3D activity cliff information for target-specific interaction hotspot analysis
<p>Seven subsets of recently identified three-dimensional activity cliffs (3D-cliffs) were used for the identification of target-specific interaction hotspots. The list of all 3D-cliffs as well as the superpositions of complex X-ray structures and 3D ligands for the corresponding targets are provided. The data organization and information is detailed in <em>README.doc</em>.</p>
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International Brain Laboratory public data
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OpenNeuro
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