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
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…☆27Aug 20, 2020Updated 5 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 31, 2025Updated 11 months ago
- Educational Notes on Molecular Modeling☆13Nov 19, 2020Updated 5 years ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- ☆11Jan 2, 2021Updated 5 years ago
- ☆11Oct 23, 2025Updated 4 months ago
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 2 years ago
- Protein design and variant prediction using autoregressive generative models☆24Feb 27, 2023Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- ☆28Aug 24, 2023Updated 2 years ago
- The core part of Atomic Charge Calculator III.☆29Dec 14, 2025Updated 2 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆336Feb 16, 2026Updated last week
- Use machine learning to design codon-optimized DNA sequences for increased protein expression.☆15Sep 27, 2022Updated 3 years 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
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.☆16Updated this week
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- pKa estimates for proteins using an ensemble approach☆29Jul 11, 2025Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- A bare metal Python library for building and manipulating protein molecular structures☆17Feb 14, 2025Updated last year
- This is a deep learning model used to predict molecular energy☆13May 30, 2019Updated 6 years ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 8 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Study materials about "Deep Learning for Molecular Applications".☆15Aug 5, 2019Updated 6 years ago
- R package implementing a simple method for CD8 T cell epitope prediction by MHC class I binding for HLA and other MHC-I molecules.☆15Sep 21, 2020Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- ☆30Aug 27, 2025Updated 6 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆19Feb 16, 2026Updated last week
- ☆18Sep 29, 2021Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 2 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 3 years ago