The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
☆37Feb 14, 2024Updated 2 years ago
Alternatives and similar repositories for bcl
Users that are interested in bcl are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆28Aug 20, 2020Updated 5 years ago
- ☆30Aug 27, 2025Updated 7 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 2, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆29Aug 24, 2023Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 9 months ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- ☆26Sep 28, 2021Updated 4 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆345Mar 21, 2026Updated 2 weeks ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- A bare metal Python library for building and manipulating protein molecular structures☆19Apr 2, 2026Updated last week
- ☆11Oct 23, 2025Updated 5 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Protein design and variant prediction using autoregressive generative models☆24Feb 27, 2023Updated 3 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- Educational Notes on Molecular Modeling☆13Nov 19, 2020Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- TUPÃ: Electric field analyses for molecular simulations☆24Feb 14, 2026Updated last month
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 9 months ago
- Use machine learning to design codon-optimized DNA sequences for increased protein expression.☆16Sep 27, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 6 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Aug 20, 2021Updated 4 years ago
- ☆23May 14, 2019Updated 6 years ago
- ☆72Mar 23, 2026Updated 2 weeks ago
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆28Apr 1, 2024Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- The Chemical Data Processing Toolkit☆115Mar 25, 2026Updated 2 weeks ago
- ☆19Nov 13, 2021Updated 4 years ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆65Dec 22, 2025Updated 3 months ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 4 years ago
- Rosetta Funclib☆25May 9, 2020Updated 5 years ago