Stars
Dock organometallic compounds to proteins/DNA/biomolecules
TumFlow: an AI model for predicting new anticancer molecules with a focus on the melanoma SK-MEL-28 cell line.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
OpenMM tutorial for the MSBS course
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
Source code for "DeepDTA: deep drug-target binding affinity prediction"
Tool for visualizing protein secondary structure trajectories from gmx dssp's ss.dat files, inspired by a ResearchGate query.
🚂 Python API for Emma's Markov Model Algorithms 🚂
A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
an integrated tool for molecular docking and virtual screening
A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
grimme-lab / dftd4
Forked from dftd4/dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
GaudiMM: A modular optimization platform for molecular design
Machine learning approach to detect whether patien has the diabetes or not. Data cleaning, visualization, modeling and cross validation applied
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer gene…
Aplikasi ini membantu untuk melakukan docking molekular secara simultan yang melibatkan banyak ligan dan banyak target menggunakan autodock-vina.
Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
Semiempirical Extended Tight-Binding Program Package
Ant Colony Optimization Algorithm using Python.
JASP aims to be a complete statistical package for both Bayesian and Frequentist statistical methods, that is easy to use and familiar to users of SPSS
A Euclidean diffusion model for structure-based drug design.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking