Data Science in Chemistry to find Drug-Drug Similarity

SMILES → RDKit Mol. → Morgan fingerprint → Dice Similarity

1. SMILES (Simplified Molecular Input Line Entry System): A short text string that represents a molecule’s structure.

2. RDKit Mol: Converts SMILE text into a molecule object. This makes it usable for computation. It represents molecules as a graph internally (atoms = nodes, bonds = edges).

3. Morgan fingerprint: A "structural barcode” generated from the molecule to capture what sub-structures/features exist in the drug.

4. Dice Similarity Coefficient (DSC): A 0-1 score that measures how much the two “barcodes” overlap (1 = very similar, 0 = not similar).

Key-takeaways from my code results:
Caffeine and Theophylline show a Dice similarity of 0.62, demonstrating that fingerprint-based similarity can quantify how structurally alike two drugs are.

✅ Why this is useful: This workflow is used in the chemistry industry to quickly compare compounds at scale i.e. supporting tasks like similarity search, clustering, and early-stage screening.

Comments

Curated Compendium of Drug Discovery

Drug discovery is a multidisciplinary process that integrates biology, chemistry, pharmacology , and cutting-edge technologies to identify and develop new therapeutic agents. From target identification to lead optimization and clinical evaluation, each stage requires precision, innovation, and collaboration. A curated list of drug discovery resources provides researchers, students, and professionals with a structured pathway to explore advancements, tools, and strategies that shape modern therapeutics. This compilation serves as a gateway to understanding the evolution of drug discovery, recent breakthroughs, and future directions, fostering knowledge-sharing and accelerating translational research. Databases and Chemical Libraries General Compound Libraries DrugBank - Comprehensive data on approved and investigational drugs. ZINC - Free compounds for screening. ChemSpider - Chemical structures and data. DrugSpaceX - Chemical and biological spaces. Mcule ...

Understanding NMR Spectroscopy and Chemical Shift Ranges for Functional Groups

Nuclear Magnetic Resonance ( NMR ) spectroscopy is one of the most powerful analytical tools in pharmaceutical chemistry. It helps chemists determine the structure, purity, and chemical environment of molecules by analyzing the behavior of nuclei (commonly ¹H or ¹³C ) when exposed to a strong magnetic field. In proton NMR ( ¹H-NMR ), the chemical shift (δ, in ppm) provides information about the type of hydrogen atoms present in a compound and their surrounding electronic environment. Depending on nearby atoms and functional groups, signals appear in specific regions of the spectrum — often referred to as upfield (shielded, lower δ values) or downfield (deshielded, higher δ values). The image above summarizes the characteristic δ ranges for different functional groups in ¹H-NMR. Let us break it down systematically: 1. Downfield Region (δ 12 – 6 ppm) Hydrogens in this region are strongly deshielded due to electronegative atoms or π-bond systems. Carboxylic Acids (–COOH) : δ 1...

Pushing the boundaries of computational drug discovery at Isomorphic Labs

The Isomorphic Labs Drug Design Engine (IsoDDE) has unlocked a new frontier in in-silico drug design, representing a significant evolution beyond AlphaFold 3. What IsoDDE delivers: 🔹 Massive accuracy leap on unconstrained structure prediction The engine more than doubles AlphaFold 3's accuracy on extremely challenging protein-ligand prediction tasks — including systems far outside the training distribution. 🔹 Best-in-class binding affinity prediction IsoDDE predicts how strongly small molecules bind to targets with accuracy that exceeds gold-standard physics-based methods, at a fraction of the computational cost and time. 🔹 Blind identification of novel binding pockets Even without existing structural data, the engine reveals previously unseen binding sites — just from an amino acid sequence — enabling drug designers to explore entirely new chemical action spaces. 🔹 Expanded support for complex biologics Beyond small molecules, the engine boosts prediction fidelity for...

NEOPHARMA NUTSHELL COMMUNITY

Search This Blog