5.1. DESIGN Menu
The DESIGN menu provides a number of methods for generating new virtual compounds. These methods are described briefly below and in detail in subsequent subsections.
AI Drug Design
The AI Drug Design feature enables users to generate candidate molecules optimized against multiple objectives via an iterative procedure starting from one or more seed molecules. See the AI Drug Design section for details.
Generates combinatorial products using a reaction scheme and corresponding lists of reactants. Each reactant list must be loaded from an external file. Please see the relevant section for details.
Generates structural analogs of one or more starting chemical structures via the combinatorial application of multiple transformation instructions contained in a user-customizable file. The methodology is described in detail here.
Generates combinatorial products using a scaffold with R attachments and corresponding lists of substituents. Details can be found here.
Using an R table as input, generates the combinatorial products that result from permuting the existing R group substituents at each position. Details can be found here.
Applies a set of reactions defined in a specified SMIRKS (SMK) file, an MDL reaction (RXN) file or a CRF file to selected compounds, thereby generating a file of fragments for subsequent use in scaffold or R group replacement operations. Details can be found here.
Replace Scaffold Using Fragments...
Generates new compounds by replacing substituents in a selected class with alternatives drawn from a fragment file. Details of how this works can be found here.
Replace R Groups Using Fragments...
Generates new compounds by replacing the scaffold in a selected class with alternatives drawn from a fragment file. Details of how this works can be found here.