One year on and the latest variant of SARS-CoV-2 spreading like wildfire, and OPIG found itself meeting virtually, again…
Perhaps the highlight of OPIGmas is the Secret Santa gift exchange (although some might beg to differ: in meat-space “beer” pong might compete for pole position). Alas, no crypto-currency was gifted this year…
Continue readingThe combination of Python and the cheminformatics toolkit RDKit has opened up so many ways to explore chemistry on a computer. Jupyter — named for the three languages, Julia, Python, and R — ties interactivity and visualization together, creating wonderful environments (Notebooks and JupyterLab) to carry out, share and reproduce research, including:
“data cleaning and transformation, numerical simulation, statistical modeling, data visualization, machine learning, and much more.”
—https://jupyter.org
At this year’s annual RDKit UGM (User Group Meeting), Cédric Bouysset shared a tutorial explaining how to create a grid of molecules that you can interact with, using his “mols2grid“:
Pickling in Python can be dangerous.
That’s where Quickle comes in — as long as you’re using Python 3.8 or later…
Not even a global pandemic can halt our annual celebrations. Festivus, move over. OPIGmas is here.
We were all lucky enough to have electricity; computers with webcams and microphones (Dan’s dalek incantations notwithstanding); and network connections; and somehow (for some of us) the time, to gather together around our twenty-first century electronic hearths and celebrate: Zoom, Gather Town, Among Us, Skribbl.io, and Codenames.
The much-awaited Secret Santa often reveals how naughty or nice the sender is, and sometimes surprising details about the relationship of the sender and recipient (I’m looking in the general direction of Dominik and Brennan). The rules are simple: spend up to £10 GBP, and don’t buy anything the boss wouldn’t buy for someone… But despite the hypothesis that the longer someone had been in OPIG, the more ‘pointed’ the gift would be, exceptions could still be found.
Armed with her new Easy Learning “Times Tables Bumper Book”, the boss was anointed “CEO of ******* Everything”, with her new desk name plate. Without coordinating, the boss’ PA independently received a desk name plate as “Fixer of Everything”. Perfect, on both counts.
Continue readingAfter the stunning announcement at CASP14 that DeepMind’s AlphaFold 2 had successfully predicted the structures of proteins from their sequence alone, it’s hard to believe we began this journey by representing molecules with punched cards…
Tales of carrying stacks of punched cards to the computer centre with a line drawn diagonally on the side of the stack, to help put them back in order should you trip and fall—seem like another universe—but this is what passed for the human-computer interface in much of the mid-20th century.
Continue readingDecades later, we owe Warren DeLano and his commitment to open source a great debt. Warren wrote PyMOL, an amazingly powerful and popular molecular visualization tool, but it has many hidden talents.
Perhaps its greatest strength is the use of the open source language, Python, as its control language.
Continue readingWe are going virtual! Our next Comp Chem Kitchen, CCK-18, will be via a Zoom Webinar, on Friday, March 27, 2020, at 5-6 pm. We are delighted to announce that Prof. Andreas Bender from the University of Cambridgewill be speaking, as well as Dr Vicky Hellon from F1000 Research. To attend the CCK-18 webinar, you must sign up for a free Eventbrite ticket (limit 100).
Our collaborator, Prof. Geoff Hutchison from the University of Pittsburg recently took part in the Royal Society of Chemistry’s 2020 Twitter Poster Conference, to highlight the great work carried out by one of my DPhil students, Lucian Leung Chan, on the application of Bayesian optimization to conformer generation:
A zoonosis is an infectious disease that has jumped from a non-human animal to humans.
The coronavirus disease 2019 (COVID-19) is one such zoonosis, and is caused by severe acute respiratory syndrome coronavirus 2 (SARS coronavirus 2, SARS-CoV-2, or 2019-nCoV). This is very similar to the SARS virus that emerged in 2003. Its recent emergence has resulted in a WHO-declared public health emergency of international concern.
Continue readingA recently just-released publication from Ngyuen et al. ing JCIM pointed out that while AutoDock Vina is faster, AutoDock 4 tends to have better correlation with experimental binding affinity.1
[This post has been edited to provide more information about the cited paper, as well as providing additional citations.]
Ngyuyen et al. selected 800 protein-ligand complexes for 47 protein targets that had both experimental PDB structures complexed with a ligand, as well as their associated binding affinity values.
Continue reading
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