Structure–activity similarity (SAS) maps

Landscape features defined on the basis of compound pairs can be intuitively rationalized using structure–activity similarity (SAS) maps, as illustrated in Figure 1. SAS maps are simple 2D plots that relate structure and activity similarity of compound pairs to each other.

Figure 1 General form of the structure–activity similarity (SAS) maps showing four major regions. Regions I and II are associated with scaffold hopping and smooth SAR, respectively. Region IV indicates discontinuous SAR and activity cliffs

Please select libraries below or upload new files here.

Library1:     Activity1:   

Library2:     Activity2:

Optional Parameters:
Activity Threshold:     Activity1 (Lib 1) >         Activity2 (Lib 2) >       
Structural Simlarity:     -                    |Activity Difference|:      -      
Fingerprint type:  

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Tips:
1. Set the activity threshold, such as pIC₅₀ > 7.0;
2. Set the parameters according to the purpose. For example,
(1) Looking for activity cliffs: |Activity difference|: [1.0, 5.0], Structural simlarity: [0.6, 1.0];
(2) Find multi-target structure: Upload two datasets |Activity difference|: [0.0, 1.0], Structural simlarity: [0.8, 1.0], Activity (pIC₅₀ > 7.0);
(3) Scaffold hopping: |Activity difference|: [0.0, 1.0], Structural simlarity: [0.3, 0.5], Activity (pIC₅₀ > 7.0);

Submit

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Here list some papers related to SAS Map:
1. Kayastha S , Dimova D , Iyer P , et al. Large-scale assessment of activity landscape feature probabilities of bioactive compounds.[J]. Journal of Chemical Information & Modeling, 2014, 54(2):442-50. DOI: 10.1021/ci400677b
2. Activity cliffs and activity cliff generators based on chemotype-related activity landscapes[J]. Molecular Diversity, 2015, 19(4):1021-1035. DOI: 10.1007/s11030-015-9609-z
3. Vogt, Martin. Progress with modeling activity landscapes in drug discovery[J]. Expert Opinion on Drug Discovery, 2018, 13:7, 605-615. DOI: 10.1080/17460441.2018.1465926