drewnutt Goto Github PK

anitrain

scripts for training on ANI data

antialiased-cnns

pip install antialiased-cnns to improve stability and accuracy

blind_docking_gnina

GNINA fork of Experiment script of ICLR MLDD 2023 paper

combind

Integrated physics-based and ligand-based modeling.

conplex-screen

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

cookbook

A compilation of all the best recipes

ddg

Building and Comparing a model to perform Delta DeltaG calculations

drewnutt.github.io

flowsite

Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

gnina

gnina is not smina/vina

gnina-torch

PyTorch implementation of GNINA scoring function

gnina_knowledge_distillation

Knowledge distillation pipeline for GNINA

hardnet

Hardnet descriptor model - "Working hard to know your neighbor's margins: Local descriptor learning loss"

md-scripts

A collections of scripts for working molecular dynamics simulations

moco

PyTorch implementation of MoCo: https://arxiv.org/abs/1911.05722

neumorphism

Neumorphism designed Jekyll theme for personal websites, portfolios and resumes.

open_combind

Open-source docking pipeline leveraging pairwise statistics

scgen

Single cell perturbation prediction

scripts

sentence-vae

PyTorch Re-Implementation of "Generating Sentences from a Continuous Space" by Bowman et al 2015 https://arxiv.org/abs/1511.06349

smile

Statistical Machine Intelligence & Learning Engine

snake-nn

t-sne-java

Pure Java implementation of Van Der Maaten and Hinton's t-sne clustering algorithm

truly_shift_invariant_cnns