Bioinformatics Information Small Molecule 
The ChEMBL-og
JULY 10, 2025
ChEBI has for the past >20 years provided the biological community with access to definitive small molecule information and data, including accurate representations of often complex chemical structures.
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
MARCH 28, 2024
Between 2000 and 2020, approximately 30 percent of the newly introduced small molecule drugs were derived from natural products. The greater the MS/MS coverage, the more structural information is acquired. Her major focus has been untargeted metabolomics method development and bioinformatics solutions for structure elucidation.
Drug Target Review
JULY 12, 2023
Omics data, including pharmacogenomics data from 3D-TGAs, provide us with unique information about the molecular mechanisms of disease biology and drug response. Importantly, transcriptomics information shows that certain aspects of a disease change the gene expression profile.
Practical Cheminformatics
JANUARY 8, 2024
GPT-4 could provide the sequence and binding sites for the SARS-CoV-2 main protease, but this information can also be readily accessed through the PDB. The responses seemed more like a “ stochastic parrot ” that could grab information and key phrases from online documents. First, summarization and information retrieval.
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). For more information, see the NVIDIA BioNeMo product page.
Drug Target Review
SEPTEMBER 26, 2024
Cresset delivers software solutions and contract research expertise enabling companies around the world to accelerate their small molecule discovery processes efficiently and effectively. Users should be informed about the confidence levels of AI predictions and the underlying data sources.
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