I come from the old era of computing. I started with a clone PC back in the 80s, then upgraded to an IBM PC/AT with 640k RAM and a whopping 10 MB HD. It is still sitting in my closet, and I love to look at it sometimes. Now, 40 years later, I am designing a Cancer Drug Discovery in my back office using a modern PC. Just out of curiosity, I did some research on old drug-discovery systems/methods before PCs and wrote this post. So, from the 1960s to the 1980s, long before tool

For years, large-scale molecular docking was treated like a privilege, something only big pharma, national labs, or teams with massive HPC budgets could do well. Running AutoDock Vina across thousands  of compounds with real orchestration, reproducibility, and scoring depth was considered “too complex” for a solo builder. That myth is gone, I have done it!. After 4 months of relentless engineering, experimentation, and late-night debugging, a lot of stress, I’ve built what I

Here, CO  and OC  indicate methoxy groups attached to aromatic rings, c1ccc2…c1  encodes the fused aromatic/heteroaromatic ring system, [nH]  represents a protonated nitrogen in the benzimidazole ring, and S(=O)  captures the sulfoxide linkage that is central to omeprazole’s chemistry and mechanism of action. Like all SMILES strings, this is one of several equivalent ways  to write the same molecule; different canonicalization rules or software may produce a slightly differen