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 (..)

Targeted Protein Degradation 140

Targeted Protein Degradation Small Molecule Computational Chemistry Bioinformatics 140

The Pharma Data

NOVEMBER 15, 2020

R&D collaboration building on Lead Pharma’s expertise in the discovery, design and optimization of small molecule treatments. Lead Pharma may receive payments of up to €260 million plus royalties on sales. OSS, Netherlands , Nov. OSS, Netherlands , Nov.

Small Molecule 52

Small Molecule Licensing Licensing Disease 52

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.

Production 128

Production Drugs Small Molecule Bioinformatics 128

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.

Science 123

Science Small Molecule Bioinformatics Research 123

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.

Biochemical Assays 98

Biochemical Assays Treatment Bioinformatics Disease 98

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.

RNA 52

RNA Small Molecule Bioinformatics Computational Chemistry 52

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.

Drugs 141

Drugs Small Molecule Bioinformatics Packaging 141