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SMILES Representation
Standard textual notation for describing molecular structures used as input/output in generation models.
Conformer Generation
Synthesis of the different possible three-dimensional conformations of the same molecule optimized by diffusion.
Property-Guided Diffusion
Generation process conditioned by targeted molecular properties to optimize the desired biological activity.
Drug-likeness Optimization
Adjustment of generated molecular structures to comply with Lipinski's criteria and other pharmacological parameters.
Scaffold Hopping
Technique for generating new molecular structures that preserve biological activity but modify the structural scaffold.
Binding Affinity Prediction
Quantitative estimation of the interaction strength between a generated molecule and its protein target.
ADMET Properties
Set of Absorption, Distribution, Metabolism, Elimination, and Toxicity characteristics evaluated during molecular generation.
Fragment-based Drug Design
Molecular generation approach building compounds by assembling chemical fragments optimized by diffusion.
Molecular Descriptors
Quantitative variables describing physicochemical and structural properties used to condition generation.
QSAR Modeling
Establishment of quantitative structure-activity relationships to guide the generation of molecules with optimized properties.