Engineering and Fragment Screening - Drug Discovery Digest

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Engineering

Fragment Screening

Silly Things Large Language Models Do With Molecules

Practical Cheminformatics

OCTOBER 8, 2024

Testing Claude’s Molecule Generation Ability To test the molecule generation ability of Claude, a general-purpose LLM from Anthropic, I prompted it to generate analogs for hits from fragment screens. These fragment hits are small molecules with between 11 and 21 heavy atoms.

Fragment Screening

Fragment Screening Packaging Organic Chemistry Small Molecule

Tom Lehrer's guide to design of SARS-CoV-3 main protease inhibitors for treatment of COVID-32

Molecular Design

JANUARY 12, 2021

Happy New Year (this orchid opened during night of Dec 31/Jan 1) If we’re designing a SARS-CoV-2 main protease inhibitor to also hit SARS-CoV-3 main protease then it’d be a good idea to engineer it to have greater affinity than necessary for the current target.

Fragment Screening

Fragment Screening Treatment Nurses Doctors

Why fragments?

Molecular Design

AUGUST 2, 2020

Paramin panorama Crystallographic fragment screens have been run recently against the main protease (at Diamond ) and the Nsp3 macrodomain (at UCSF and Diamond ) of SARS-Cov-2 and I thought that it might be of interest to take a closer look at why we screen fragments.

Fragment Screening

Fragment Screening Computational Chemistry Engineering Drugs

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Bridging Innovation & Patient Care: The Growing Role of AI

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Silly Things Large Language Models Do With Molecules

Tom Lehrer's guide to design of SARS-CoV-3 main protease inhibitors for treatment of COVID-32

Why fragments?

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