Practical Fragments

This blog is meant to allow Fragment-based Drug Design Practitioners to get together and discuss NON-CONFIDENTIAL issues regarding fragments.

Showing posts with label docking. Show all posts
Showing posts with label docking. Show all posts
02 September 2025

Keeping molecular dynamics cool for fragments

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Accurately and reliably predicting fragment binding modes would be preferrable to doing messy, expensive, and sometimes tedious experimental...
04 November 2024

Catching virtual cheaters

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As experienced practitioners of fragment-based lead discovery will know, the best way to avoid being misled by artifacts is to combine multi...
07 August 2023

Democratizing computational FBLD with BMaps

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Computational approaches to FBLD continue to gain in power. For the most part, they require significant knowledge and installation of expens...
12 September 2022

Growing fragments in silico with FastGrow

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Growing fragments is probably the most common approach to improving affinity, and it is immeasurably faster to do this virtually than exper...
18 December 2017

New tools for NMR: 2017 edition

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NMR was the first practical fragment-finding method, and continues to be popular . Just over the past year we’ve discussed several new tech...
16 October 2017

Docking for finding and optimizing fragments

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Docking can sometimes seem like the Rodney Dangerfield of FBDD: it don’t get no respect. In last year’s poll of fragment finding methods,...
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