nonsensejoke

clone-abs_dG_paper_ChemScience2021

structures and data for https://doi.org/10.1039/D1SC03472C

clone-Analogue_Generator

Generates chemical analogues from a SMILES string

clone-anna-RBFE-Benchmark

clone-atm-ericChen

clone-autogrow4

AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.

clone-CGUI-induced_fit_data

clone-ChemFlow

Uncover meaningful structures of latent spaces learned by generative models with flows!

clone-ChemX

Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.

nonsensejoke

Config files for my GitHub profile.

nonsensejoke/clone-abs_dG_paper_ChemScience2021

structures and data for https://doi.org/10.1039/D1SC03472C

nonsensejoke/clone-anna-RBFE-Benchmark

nonsensejoke/clone-atm-ericChen

nonsensejoke/clone-CGUI-induced_fit_data

nonsensejoke/clone-deGroot-pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

nonsensejoke/clone-lx-music-desktop

一个基于 electron 的音乐软件

nonsensejoke/clone-lx-music-mobile

一个基于 React native 开发的音乐软件

nonsensejoke/clone-making-it-rain

Cloud-based molecular simulations for everyone

nonsensejoke/nonsensejoke

Config files for my GitHub profile.

nonsensejoke/clone-molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

nonsensejoke/clone-MSLD-Workshop

Materials for five day workshop on using MSLD (including ALF and MSLD_py_prep) for drug discovery and protein engineering

nonsensejoke/clone-playground-iwatobipen

nonsensejoke/clone-protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

nonsensejoke/clone-public_binding_free_energy_benchmark

from schrodinger

nonsensejoke/clone-Reinvent-MolecularAI

nonsensejoke/clone-ti_toturial-He

A toturial for TI in Amber

nonsensejoke/clone-Toy-MD

Python code for learning Molecular Dynamics simulations

nonsensejoke/clone-Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

nonsensejoke/clone-WorkflowForMSLD

This repository contains a workflow for MSLD calculations based on BLaDE.

nonsensejoke/clone-XFF-paper