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 135

Targeted Protein Degradation Small Molecule Computational Chemistry Bioinformatics 135

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

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

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 98

Drug Development Metabolic Stability Clinical Trials Drugs 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

The Pharma Data

DECEMBER 13, 2020

As well as continuously upgrading and optimizing existing 9 major technology platforms, Viva has also invested heavily in the fields of Cryo-EM, Computational Chemistry/Biology, etc. Dr. Xueheng Cheng, CTO of Viva Biotech, introduced the ASMS technology platform.

Small Molecule 40

Small Molecule Computational Chemistry Pharmaceuticals Production 40

Drug Target Review

MAY 31, 2024

Working at the intersection of medicinal and computational chemistry as an early adopter of integrating in silico tools into the discovery process, I’ve seen first hand the technological advances that have been made over the past five-plus years.

Organic Chemistry 45

Organic Chemistry Computational Chemistry Small Molecule Disease 45