AS OF March 27 2026, WE HAVE 96 ELITE MOLECULES BINDING -10 OR STRONGER AND 480 STRONG BINDERS AT -9 AND STRONGER!! ( some targets i have hit with multiple molecules binding strenght -9.99 and stronger!!!
4K9Y (FAK Kinase): Focal adhesion kinase. Overactive in cancer, promoting survival and metastasis. Drugs must inhibit the ATP-binding pocket to block its signaling. This structure shows a fragment inhibitor bound there .
· Bacterial (DNA Gyrase): Improper function = essential bacterial enzyme. Drug need = inhibitors that are selective for bacterial vs human enzymes.
Improper function = overactivity. Drug need = ATP-competitive inhibitors.
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Main protease. Virus needs this enzyme to replicate. Drugs must block the catalytic site (His41/Cys145) to stop replication . The drug that i created that has the top score summary, Structure A fluorinated polycyclic aromatic with a carboxylic acid and hydroxyl group and a MW: 232.21. it has a shallow, solvent-exposed active site that's harder for small molecules to grip onto compared to deeper pockets like ACE or FAK. That's actually why Paxlovid (Nirmatrelvir) needs a covalent warhead to bind
Angiotensin-converting enzyme. Produces angiotensin II, raising blood pressure. Inhibitors (Lisinopril, Enalapril) block the active site to lower BP . As of Feb 23 2026 we have a new high , the new ace molecule has a score of -10.95, is my new strongest binding molecule to date, and puts me .05 closer to -11 territory!!!!
Improper function = over/under signaling. Drug need = antagonists or agonists.
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THIS IS A CRITICAL CELL CYCLE REGULATOR.
BECAUSE IT IS HYPERACTIVATED IN MANY CANCERS, IT IS A MAJOR TARGET FOR THERAPEUTIC INHIBITORS.
Improper function = abnormal gene expression. Drug need = acetyl-lysine competitive inhibitors
WHY ITS VITAL: WITHOUT GYRASE, THE DNA WOULD BEXOME SO TIGHTLY KNOTTED( POSITIVE SUPERCOILING) THAT THE CELL COULD NOT REPLICATE ITS GENOME OR TRANSCRIBE GENES, LEADING TO CELL DEATH!
Main protease. Virus needs this enzyme to replicate. Drugs must block the catalytic site (His41/Cys145) to stop replication .
Improper function = hormone dysregulation. Drug need = enzyme inhibitors (DPP-4) or receptor modulators (Insulin).
Improper function = neuronal hyperexcitability. Drug need = positive allosteric modulators to enhance inhibitory signals.
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