Capabilities

Chemistry & Biochemistry

Synthesis & purification, analytical, computational, organic, inorganic, catalysis, organometallics, polymer, physical/theoretical, peptides, proteins

Therapeutic Modalities

Small molecules, peptides (linear, branched, cyclic), conjugates, monoclonal & polyclonal antibodies

Pharmacology

In silico computational & predictive modeling, HTS, SAR analysis, potency & selectivity optimization, PK/PD theory, toxicology & stability risk mitigation, in vitro and in vivo assay experimentation

Computational Chemistry

Registration & Informatics (ELN/LIMS)

Chemistry Software

Analytical Chemistry

Programming Languages

Data, Visualization & BI

Developer Tools

Product & Project Management

Databases & Big Data

Cloud Platforms

Molecular Encoding & Formats

MDL/SDF/MOL, SMILES, SMARTS, SELFIES, InChI, ECFP/Morgan fingerprints, XYZ, molecular graphs, CDXML

Biologic Sequence Encoding

HELM, FASTA, monomer graph, ESM-2

Molecular Registration & Standardization

Registration hashes, deduplication logic, tautomerization & stereoisomerism, delocalized aromaticity, salt forms, charge neutralization

Molecular Vectorization & Featurization

Fingerprint bit vectors (MACCS, ECFP, Morgan), 2D/3D descriptors, graph neural & convolutional networks (GNNs, GCNs), atom & pharmacophore maps

Molecular Assessment

MCS analysis, Tanimoto scoring, ROCS, PCA, UMAP, clustering methods (hierarchical, K-means, Butina, DBSCAN), RDKit postgres cartridge

Molecular Transformation

Format interconversion, R-group decomposition, reaction-based enumerations (RXNSMARTS), transformations via atom map specifications

Biologics Sequence Analysis

Peptide sequence & MAFFT alignment, monomeristic to atomistic transformations, single- & multi-point residue mutations

Cheminformatics Tools

RDKit, OpenBabel, CACTVS, ChemAxon, Schrödinger Suite Python API, Pandas RDKit wrapper, NextMove Software