{"id":6355,"date":"2020-12-13T14:49:23","date_gmt":"2020-12-13T14:49:23","guid":{"rendered":"https:\/\/www.blopig.com\/blog\/?p=6355"},"modified":"2020-12-13T14:51:02","modified_gmt":"2020-12-13T14:51:02","slug":"curious-about-the-origins-of-computerized-molecules-free-webinar-dec-22","status":"publish","type":"post","link":"https:\/\/www.blopig.com\/blog\/2020\/12\/curious-about-the-origins-of-computerized-molecules-free-webinar-dec-22\/","title":{"rendered":"Curious About the Origins of Computerized Molecules? Free Webinar Dec 22…"},"content":{"rendered":"\n

After the stunning announcement at CASP14<\/a> that DeepMind’s AlphaFold 2 had successfully predicted the structures of proteins from their sequence alone<\/a>, it’s hard to believe we began this journey by representing molecules with punched cards<\/a>…<\/p>\n\n\n\n

\"\"<\/a>
Image of a punched card, showing 80 columns and 12 rows, with particular rectangular holes representing the 1 bits of binary numbers. The upper right corner is cut at an angle, to facilitate feeding the card into a punched card reader. The column numbers are printed along the bottom. The words “IBM UNITED KINGDOM LIMITED” are printed along the very bottom. This card is line 12 from a Fortran<\/a> program, “12 PIFRA=(A(JB,37)-A(JB,99))\/A(JB,47) PUX 0430”. Image Credit: Pete Birkinshaw, Manchester, U.K. CC BY 2.0<\/a><\/figcaption><\/figure>\n\n\n\n

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\u2014seem like another universe\u2014but this is what passed for the human-computer interface in much of the mid-20th century.<\/p>\n\n\n\n\n\n\n\n

But the idea isn’t new\u2014controlling machines with perforated paper can be traced back to the early 1700s, when Basile Bouchon<\/a>, a textile worker, invented a way to use paper tape with holes that partially automated the weaving operations of a loom. This was arguably the origins of the digital revolution\u2014if you discount natural selection’s billions-of-years-old use of polymerized, discrete sets of chemicals (nucleotides and amino acids) to encode genes and proteins.<\/p>\n\n\n\n

If you fancy a trip down the relatively recent stretches of memory lane, there’s a free (as in beer) Zoom webinar, “Looking back at Cheminformatics and ChEMBL”<\/em>, coming up. Andrew Dalke<\/a> will be talking about the history of cheminformatics from punched cards to the present day; while Prof. John Overington<\/a> will give us the inside scoop on the history of ChEMBL<\/a>, the wonderful resource for medicinal chemistry, bioactivity and data driven drug discovery hosted by EMBL-EBI<\/a>.<\/p>\n\n\n\n

The informal webinar is on December 22, 2020, at 4 pm London time, and is being organized by the Royal Society of Chemistry’s Chemical Information and Computer Applications Group<\/em> (RSC CICAG). You need to register in advance, but it’s free: https:\/\/us02web.zoom.us\/webinar\/register\/WN_-bWCQe32RW6ZKVEyb8qq4A<\/a>.<\/p>\n\n\n\n

If you fancy a festive tipple with this informal get together, Chris Swain posted a recipe for mulled wine with his invitation<\/a>.<\/p>\n\n\n\n

<\/p>\n","protected":false},"excerpt":{"rendered":"

After 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 […]<\/p>\n","protected":false},"author":35,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"nf_dc_page":"","wikipediapreview_detectlinks":true,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"ngg_post_thumbnail":0,"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[187,341,206,263,229,228,202,190,201],"tags":[],"ppma_author":[488],"class_list":["post-6355","post","type-post","status-publish","format-standard","hentry","category-cheminformatics","category-databases","category-events","category-news","category-protein-folding","category-protein-structure","category-proteins","category-public-outreach","category-small-molecules"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"authors":[{"term_id":488,"user_id":35,"is_guest":0,"slug":"garrett","display_name":"Garrett","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/df625261419c37dd5c5937e37f17a732626acd6eea1e6fabd03d935c25b453bf?s=96&d=mm&r=g","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_links":{"self":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/6355","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/users\/35"}],"replies":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/comments?post=6355"}],"version-history":[{"count":2,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/6355\/revisions"}],"predecessor-version":[{"id":6358,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/6355\/revisions\/6358"}],"wp:attachment":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/media?parent=6355"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/categories?post=6355"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/tags?post=6355"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/ppma_author?post=6355"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}