Practical Cheminformatics
JANUARY 16, 2024
Property Prediction Machine Learning Methods for Small Data Challenges in Molecular Science [link] Practical guidelines for the use of gradient boosting for molecular property prediction [link] Application of message passing neural networks for molecular property prediction [link] Molecular Similarity Molecular Similarity: Theory, Applications, and (..)
Drug Target Review
JUNE 11, 2025
Unimodality does not allow for mixing data: cell data, images, molecular data, clinical data records, small molecule descriptors, ADME Tox data, transcriptomic data, text-based drug and disease representations, clinical trial protocols, publications and patent data, etc.
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Drug Target Review
JULY 12, 2023
Once a new drug target is identified, a proprietary deep learning artificial intelligence (AI) platform we call Fluency can rapidly identify small molecules that selectively bind to a target of interest. Our assays and bioinformatics modelling can help identify certain indications that are appropriate for DCI while ruling others out.
Drug Target Review
MARCH 28, 2024
Between 2000 and 2020, approximately 30 percent of the newly introduced small molecule drugs were derived from natural products. Her major focus has been untargeted metabolomics method development and bioinformatics solutions for structure elucidation. References Newman DJ, Cragg GM.
Dark Matter Blog
AUGUST 31, 2020
The majority of small molecule drugs induce their therapeutic effects by seeking out and binding to their intended target while avoiding most other molecules in the dense milieu of the cell interior. Our overall mission at Arrakis is to expand the set of “druggable” targets for small-molecule medicines to include RNA.
Nvidia Developer: Drug Discovery
DECEMBER 19, 2023
HiFi-NN annotates protein sequences with enzyme commission (EC) numbers beating the current bioinformatics tool of choice ( blastp ), as well as other SoTA DL models, including CLEAN , in precision and recall (Table 1). This platform streamlines and expedites the training of models.
Practical Cheminformatics
JANUARY 8, 2024
A Tutorial on Encoding and Generating Small Molecules with COATI [link] COATI: multi-modal contrastive pre-training for representing and traversing chemical space [link] The team at AstraZeneca released version 4 of their software package REINVENT for generative design.
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