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

Sygnature Discovery

APRIL 18, 2023

Sygnature Discovery is pleased to have entered into a research collaboration agreement with the global healthcare group Daewoong Pharmaceutical to accelerate the discovery of a novel small molecule to target autoimmune disease.

Small Molecule 52

Small Molecule Computational Chemistry Research Science 52

DrugBank

OCTOBER 17, 2024

Data Science in Lead Optimization and Drug Design Data science accelerates the lead optimization and drug design process, transforming how molecules are engineered for therapeutic applications.

Drug Development 71

Drug Development Metabolic Stability Clinical Trials Drugs 71

Drug Target Review

NOVEMBER 1, 2023

The mission of the CCDD is to discover novel small-molecule therapeutics for the treatment of cancer and progress them to hypothesis testing phase 1 clinical trials. For example, in the screening stage of a project we are trying to find initial starting points for optimisation by our medicinal and computational chemistry colleagues.

Fragment Screening 96

Fragment Screening Biochemical Assays Small Molecule Biophysical Assays 96

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

LifeSciVC

APRIL 27, 2023

The premise at the time was that putting computational chemistry in the primary position for new molecule ideation would upend the drug discovery paradigm. set up a “virtual project team,” leverage Schrödinger scientists to lead computational chemistry, and do all the wet work at CROs. It did just that.

Small Molecule 52

Small Molecule Computational Chemistry Engineering Clinical Development 52