News for hackers. Stuff that matters.

A comment on AI in drug discovery is overhyped: examples from AstraZeneca, Harvard, Stanford. Parent comment

Re:AI in drug discovery is overhyped: examples from AstraZen... by theophrastus on Friday January 05, 2018 @01:55PM (#16080665)
I don't know about "any existing technology" but in any aspect of drug discovery with which i'm aware, i'd agree. My job amounts to using statistics and linear programming to winnow drug candidates out of databases of hundreds of millions of small molecules, (sometimes: "chemoinformatics"). And i've lost count of how many times i've had the marketing department insist on calling what i do "AI". (and let me assure you, as far as pushing back against marketing is concerned "all resistance is futile")
[ Parent | on HN ]
Re:AI in drug discovery is overhyped: examples from AstraZen... by mkagenius on Friday January 05, 2018 @02:09PM (#16080787)
totally random thought: do you have pictures of molecules by any chance - can be a good source to train some CNN on it and existing drugs.

Disclaimer: I have zero experience in drug discovery.

[ Parent | on HN ]
Re:AI in drug discovery is overhyped: examples from AstraZen... by theophrastus on Friday January 05, 2018 @02:27PM (#16080935)
I don't know how it can help train whatever 'CNN' stands for (i'm guessing not the news network, but something Neural Network?) Yet there are vast sources of various ("pictures") representations of small molecules all over the internet; from line-drawings, 2d stick models[1] to those providing rotation to space filling models[2]. As a very personal aside, neural networks are just a means of doing curve fitting without necessary learning anything.

[1] https://en.wikipedia.org/wiki/Morphine

[2] https://www.cancerquest.org/patients/drug-reference/morphine

[ Parent | on HN ]
Re:AI in drug discovery is overhyped: examples from AstraZen... by AmericanSeal on Saturday January 06, 2018 @10:30AM (#16085632)
It stands for convolutional neural network, which is a NN architecture that works well on image data. They use CNN's in object detection and other computer vision related tasks.
[ Parent | on HN ]
Re:AI in drug discovery is overhyped: examples from AstraZen... by lilleswing on Friday January 05, 2018 @02:36PM (#16080998)
Chemception/Chemnet do just that with OK performance. https://arxiv.org/abs/1706.06689 https://arxiv.org/abs/1712.02734
[ Parent | on HN ]
Re:AI in drug discovery is overhyped: examples from AstraZen... by mostafab on Friday January 05, 2018 @02:48PM (#16081099)
it has been done here: https://arxiv.org/abs/1712.02734
[ Parent | on HN ]