The rise of deep learning in drug discovery.
By Hongming Chen, Ola Engkvist, Yinhai Wang, Marcus Olivecrona, Thomas Blaschke. Drug Discovery Today, 2018
1,560 citations recorded by the source corpus.
Over the past decade, deep learning has achieved remarkable success in various artificial intelligence research areas. Evolved from the previous research on artificial neural networks, this technology has shown superior performance to other machine learning algorithms in areas such as image and voice recognition, natural language processing, among others. The first wave of applications of deep learning in pharmaceutical research has emerged in recent years, and its utility has gone beyond bioactivity predictions and has shown promise in addressing diverse problems in drug discovery. Examples will be discussed covering bioactivity prediction, de novo molecular design, synthesis prediction and biological image analysis.
Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/89213307256d538942fab6b4ac7ab0dee6936582
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Citations in the corpus
- Artificial intelligence to deep learning: machine intelligence approach for drug discovery (2021, methodology): “The AI-based tools developed for predicting bio-physical and biochemical properties of compounds include molecular fingerprinting, a SMILES format, Coulomb matrices, and potential energy measurements, which are used in the DNN training phase [299, 300].”
- The Deep Learning Compiler: A Comprehensive Survey (2020, background): “It has not only demonstrated remarkable value in artificial intelligence such as natural language processing (NLP) [1] and computer vision (CV) [2], but also proved great success in broader applications such as e-commerce [3], smart city [4] and drug discovery [5].”
- Graph convolutional networks for computational drug development and discovery (2019, methodology): “In this survey, we specifically focus on the recent advance in GCN and its applications on drug discovery, instead of presenting in the context of general deep learning as in previous surveys [12–14].”
- Drug discovery with explainable artificial intelligence (2020, neutral): “min x′ max λ (ft − pt)(2) + λL1 (x′, x) , (3)”
- Scientific Machine Learning Through Physics–Informed Neural Networks: Where we are and What’s Next (2022, background): “…al, 2020; Sengupta et al, 2020) The main architectures covered in the Deep Learning literature include fully connected feed-forward networks (called FFNN, or also FNN, FCNN, or FFDNN), convolutional neural networks (CNNs), and recurrent neural networks (RNNs) (LeCun et al, 2015; Chen et al, 2018).”
- Synthetic Data for Deep Learning (2019, background): “First modern attempts at de novo drug design used rule-based methods that simulate chemical reactions [528], but the field soon turned to generative models, in particular based on deep learning [99, 196].”
- GPT (Generative Pre-Trained Transformer)— A Comprehensive Review on Enabling Technologies, Potential Applications, Emerging Challenges, and Future Directions (2023, background): “Biotechnology, medical devices, and pharmaceuticals have undergone transformations through the use of cutting-edge technologies like DL [81] and ML [82].”
- Process‐Guided Deep Learning Predictions of Lake Water Temperature (2019, background): “…learning currently represents the state ‐ of ‐ the ‐ art model architectures for prediction, as evidenced by their success in a number of challenging tasks, including computer vision, natural language processing, and drug design (H. Chen et al., 2018; Hof, 2013; Howard, 2013; LeCun et al., 2015).”
- Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns (2019, methodology): “…have been thoroughly revised in various publications and will not be further addressed in what follows [see for e.g., (Kadurin et al., 2017; Chen et al., 2018; Fleming, 2018; Green et al., 2018; Gupta et al., 2018; Li et al., 2018b; Lo et al., 2018; Panteleev et al., 2018; Popova et al.,…”