スコット・オールドリッジ氏はIP Servicesの最高経営責任者（CEO）であり、ビジョナリーリーダーでベストセラー「VisibleOps Cybersecurity」の著者である。「道具を持った愚か者は、依然として愚か者である」という古...

Generate simple pharmacophore models from RDKit. Contribute to tlint101/pharmacophore-toolkit development by creating an account on GitHub.

Tubes in mouse and human brains may also influence spread of brain disease

Graphics processing unit-accelerated MMseqs2 offers tremendous speedups for homology retrieval from metagenomic databases, query-centered multiple sequence alignment generation for structure prediction, and structural searches with Foldseek.

MMseqs2: ultra fast and sensitive search and clustering suite - soedinglab/MMseqs2

The Recommendation

The discovery of molecular glues has made significant strides, unlocking new avenues for targeted protein degradation as a therapeutic strategy, thereby expanding the scope of drug discovery into terr...

Quick, but useful

Machine Learning in Drug Discovery Resources 2024. Contribute to PatWalters/resources_2025 development by creating an account on GitHub.

Most of readers know that power of GPU change the way of cheminformatics. I introduced nvMolkit which is developed by NVIDIA for cheminformatics tasks. Now we can handle huge amount of data in short time 🙂 nvMolKit can calculate compound similarity and conformation rapidly with GPU but GPU assisted alignment is not implemented. Ligand based approach is common way of drug discovery evenif alpha fold3 is availabe in these days.

📊 Database Scale 🆕 New Data Sources Src_ID 72 – Chemical Probe data from Scientific Literature NLP and manual extraction from probe-r...

Qwen3-omni is a natively end-to-end, omni-modal LLM developed by the Qwen team at Alibaba Cloud, capable of understanding text, audio, images, and video, as well as generating speech in real time. ...

Empowering everyone to build reliable and efficient software.

Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or clustering tasks. Nvidia's rapids is one of the famous package for GPU based data science. But there are no package which accelarate RDKit function directry.

AI adoption fails less from tech flaws than from fear, stress, and poor training. WalkMe, now part of SAP, research found that curiosity and clarity drive success.

2025 RDKit UGM. Contribute to rdkit/UGM_2025 development by creating an account on GitHub.