Cheminformatics

NBD scientists have the experience and tools needed to handle cheminformatics problems such as small molecule library management, chemical space and diversity analysis, in silico combinatorial library construction, drug-likeness, and in silico safety profiling.

Learn more

Ligand-based small molecule design

NBD scientists have all tools needed to implement a ligand-based approach to the design of new small molecules with biological activity, from 2D similarity to 3D molecular alignment, shape- and pharmacophore-based perception to screening.

Learn more

Structure-based small molecule design

NBD scientists have ample experience in structure-based methods applied in drug discovery projects both from an academic and an industrial perspective. NBD is endowed with all tools needed to implement a structure-based approach to the design of new small molecules with biological activity, from target druggability and flexibility assessment, to docking, in silico fragment screening, molecular dynamics and homology modeling.

Learn more

Nucleic acid design

NBD can develop molecular models with predictive value in the design and synthesis of a wide-range of systems: canonical and non-canonical structures of nucleic acids such as iDNA, triplex, and quadruplex structures natural or chemically-modified nucleic acid derivatives, whether the chemical modifications are found in the backbone or the bases. Additionally, NBD has deep expertise on RNA modelling (structure, flexibility, and virtual screening), with potential applications both in the biotechnology and therapeutics fields.

Learn more