Mol2MARSSmall-molecule discovery from virtual screening and binding-site analysis to FEP, ADMET, and candidate optimization.
Pep2MARSPeptide binding-site discovery (“Epitope Prediction”), de novo design, NCAA substitution, cyclization, and automated parameterization.
Ab2MARSAntigen epitope and interface analysis, de novo antibody design, affinity maturation, and format conversion.
BiF2MARSSite-specific conjugation, AI-driven linker design, spatial geometry assessment, and payload property optimization.