DIFACQUIM / CursosLinks
Tutoriales de Quimioinformática aplicada al diseño de fármacos
☆16Updated 2 months ago
Alternatives and similar repositories for Cursos
Users that are interested in Cursos are comparing it to the libraries listed below
Sorting:
- Screening protocol with AUTODOCK-GPU☆12Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Implementation of SCINS☆12Updated 7 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆12Updated 4 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Code used in paper for G-loop mining.☆9Updated 4 months ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- A curated list of tools and servers for computer-aided drug design and discovery.☆27Updated last month
- ☆16Updated 11 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- In process work on active learning tutorials☆11Updated last year
- ☆28Updated last month
- Fully automated high-throughput MD pipeline☆61Updated last week
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆19Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- An open library to work with pharmacophores.☆45Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆19Updated last month
- Code used to mine surfaces.☆15Updated 4 months ago
- ☆34Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆14Updated 7 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago