ISiCLE

ISiCLE, or the in silico chemical library engine, is a software framework for high-accuracy chemical property calculation. ISiCLE takes an InChI or SMILES string as input, generates an initial 3D conformation, and subsequently optimizes this initial structure through molecular dynamics simulations and quantum chemistry optimizations. Finally, ISiCLE simulates desired properties (e.g. collision cross section, nuclear magnetic resonance chemical shifts) for each conformer yielded during molecular dynamics simulations to produce a single value, Boltzmann-weighted by relative Gibb’s free energy, giving emphasis to properties from highly probable conformations.