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Found 6 papers, 3 papers with code
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models
Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery.
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery.
SALSA: Semantically-Aware Latent Space Autoencoder
We demonstrate by example that autoencoders may map structurally similar molecules to distant codes, resulting in an incoherent latent space that does not respect the structural similarities between molecules.
PLANTAIN: Diffusion-inspired Pose Score Minimization for Fast and Accurate Molecular Docking
Traditional docking methods predict ligand poses by minimizing a physics-inspired scoring function.
Text Mining to Identify and Extract Novel Disease Treatments From Unstructured Datasets
Results: We found 30. 4% of our proposed pairs in the ROBOKOP database.
Deep Reinforcement Learning for De-Novo Drug Design
In the first phase of the method, generative and predictive models are trained separately with a supervised learning algorithm.
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