3 ms·

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

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")

mkagenius 9y ago
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.
- theophrastus 9y ago
  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 https://en.wikipedia.org/wiki/Morphine [2] https://www.cancerquest.org/patients/drug-reference/morphine https://www.cancerquest.org/patients/drug-reference/morphine
  - AmericanSeal 9y ago
    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.
- lilleswing 9y ago
  Chemception/Chemnet do just that with OK performance. https://arxiv.org/abs/1706.06689 https://arxiv.org/abs/1706.06689 https://arxiv.org/abs/1712.02734 https://arxiv.org/abs/1712.02734
- mostafab 9y ago
  it has been done here: https://arxiv.org/abs/1712.02734 https://arxiv.org/abs/1712.02734

mkagenius 9y ago

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.

theophrastus 9y ago
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 https://en.wikipedia.org/wiki/Morphine [2] https://www.cancerquest.org/patients/drug-reference/morphine https://www.cancerquest.org/patients/drug-reference/morphine
- AmericanSeal 9y ago
  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.
lilleswing 9y ago
Chemception/Chemnet do just that with OK performance. https://arxiv.org/abs/1706.06689 https://arxiv.org/abs/1706.06689 https://arxiv.org/abs/1712.02734 https://arxiv.org/abs/1712.02734
mostafab 9y ago
it has been done here: https://arxiv.org/abs/1712.02734 https://arxiv.org/abs/1712.02734