I will generate novel molecular isomer libraries with sascore and qed

Welcome to my High-Performance Cheminformatics & Molecular Discovery Service!

Are you looking for novel, synthetically accessible chemical isomers for drug discovery, fragrance design, or materials science?

Using a proprietary C++ Goal-Directed Graph Engine, I rapidly navigate massive chemical spaces to generate focused, high-quality molecular libraries tailored to your criteria.

WHAT I DELIVER:

Novel Isomers: Generated from your target formula (C, H, O, N, F, S, Cl).

Synthesizability (SAScore <= 3.0): Calibrated to Ertl & Schuffenhauer standards (lab accessible).

Drug-likeness: High QED score (>0.85) & Lipinski Rule of 5 validation.

Safety Screening: PAINS-Free & toxicophore checks.

3D Conformer Coordinates: Energy-minimized .SDF files ready for PyMOL, AutoDock, Maestro.

Novelty Check: PubChem/CAS verification (Patentable Leads vs Commercial Hits).

OUTPUT FORMATS:

Formatted .CSV / .XLSX spreadsheets (SMILES, InChIKey, IUPAC, Physicochemical metrics).

3D Structure .SDF file.

Executive Summary PDF Report.

Please message me with your chemical formula and target criteria before placing an order!