moldyn / FastPCALinks
Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.
☆11Updated 3 years ago
Alternatives and similar repositories for FastPCA
Users that are interested in FastPCA are comparing it to the libraries listed below
Sorting:
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated last month
- ☆13Updated 4 years ago
- EvoEF + evolutionary profile for ddG_bind prediction☆14Updated 2 months ago
- Computational Analysis of Novel Drug Opportunities☆40Updated 2 months ago
- A unified and modular interface to homology modelling software☆11Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- ☆30Updated 7 months ago
- Prediction of Protein-Small molecule binding affinities☆19Updated 3 months ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Updated 11 years ago
- PCA and normal mode analysis of proteins☆20Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Updated 3 years ago
- Target prediction☆13Updated 5 years ago
- ☆13Updated 6 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Updated 5 years ago
- Source code for the BUDE Alanine Scan web application.☆12Updated 7 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago
- ABC of chemoinformatics☆20Updated 7 years ago
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Updated 4 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 3 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- ☆11Updated 2 months ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 2 weeks ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Updated 6 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- a protein descriptor for site prediction☆16Updated 6 years ago
- A platform to do RNA science☆27Updated 4 years ago
- Peptide library design☆23Updated 5 years ago
- Protein-Protein Docking using Genetic Algorithm☆19Updated last month
- Peptide Virtual Screening Pipeline☆12Updated 6 years ago