Although they can now get the fold correct, I don't think they have all the side chain placement so perfect as to be able to predict the fold and how a compound or another protein binds, so we can still do complexes. I don't know what others end up spending their time doing, but much of my work has been trying to fit ligands into density, which may take another few years of algorithm development, which is fine for me as I can retire! cheers, tom
Tom Peat, PhD Proteins Group Biomedical Program, CSIRO 343 Royal Parade Parkville, VIC, 3052 +613 9662 7304 +614 57 539 419 tom.p...@csiro.au ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Jon Cooper <0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> Sent: Friday, December 4, 2020 9:55 AM To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> Subject: Re: [ccp4bb] AlphaFold: more thinking and less pipetting (?) Thanks all, very interesting, so our methods are just needed to identify the crystallization impurities, when the trays have been thrown away ;- Cheers, Jon.C. Sent from ProtonMail mobile -------- Original Message -------- On 3 Dec 2020, 22:31, Anastassis Perrakis < a.perra...@nki.nl> wrote: AlphaFold - or similar ideas that will surface up sooner or later - will beyond doubt have major impact. The accuracy it demonstrated compared to others is excellent. “Our” target (T1068) that was not solvable by MR with the homologous search structure or a homology model (it was phased with Archimboldo, rather easily), is easily solvable with the AlphaFold model as a search model. In PHASER I get Rotation Z-score 17.9, translation Z-score 26.0, using defaults. imho what remains to be seen is: a. how and when will a prediction server be available? b. even if training needs computing that will surely unaccessible to most, will there be code that can be installed in a “reasonable” number of GPUs and how fast will it be? c. how do model quality metrics (that do not compared with the known answer) correlate with the expected RMSD? AlphaFold, no matter how impressive, still gets things wrong. c. will the AI efforts now gear to ligand (fragment?) prediction with similarly impressive performance? Exciting times. A. On 3 Dec 2020, at 21:55, Jon Cooper <0000488a26d62010-dmarc-requ...@jiscmail.ac.uk<mailto:0000488a26d62010-dmarc-requ...@jiscmail.ac.uk>> wrote: Hello. A quick look suggests that a lot of the test structures were solved by phaser or molrep, suggesting it is a very welcome improvement on homology modelling. It would be interesting to know how it performs with structures of new or uncertain fold, if there are any left these days. Without resorting to jokes about artificial intelligence, I couldn't make that out from the CASP14 website or the many excellent articles that have appeared. Best wishes, Jon Cooper. Sent from ProtonMail mobile -------- Original Message -------- On 3 Dec 2020, 11:17, Isabel Garcia-Saez < isabel.gar...@ibs.fr<mailto:isabel.gar...@ibs.fr>> wrote: Dear all, Just commenting that after the stunning performance of AlphaFold that uses AI from Google maybe some of us we could dedicate ourselves to the noble art of gardening, baking, doing Chinese Calligraphy, enjoying the clouds pass or everything together (just in case I have already prepared my subscription to Netflix). https://www.nature.com/articles/d41586-020-03348-4 Well, I suppose that we still have the structures of complexes (at the moment). I am wondering how the labs will have access to this technology in the future (would it be for free coming from the company DeepMind - Google?). It seems that they have already published some code. Well, exciting times. Cheers, Isabel Isabel Garcia-Saez PhD Institut de Biologie Structurale Viral Infection and Cancer Group (VIC)-Cell Division Team 71, Avenue des Martyrs CS 10090 38044 Grenoble Cedex 9 France Tel.: 00 33 (0) 457 42 86 15 e-mail: isabel.gar...@ibs.fr<mailto:isabel.gar...@ibs.fr> FAX: 00 33 (0) 476 50 18 90 http://www.ibs.fr/ ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
