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Course Detail

Course Name Chemical Molecular Representation for AI Metrices, SMILES, SELFIES
Course Code 24AIM133
Program B.Tech. in Artificial Intelligence (AI) and Data Science (Medical Engineering)
Semester Micro Credential Course
Credits 4
Campus Coimbatore


CO: The student should be able to featurize molecules through 2D/graphical and 3D representations for cheminformatic applications.

Types of Molecular Bonds and inter-molecular interactions
Molecular Graphs, 2-D and 3-D representations
Chirality of Molecules, Featurizing a Molecule
RDKit, Families of Molecular Descriptors
Molecular shape, electrostatics
Introduction to Thermodynamics – Free Energy of protein-ligand binding
Rates of Chemical Reactions – Introduction to Chemical Kinetics

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