Drug Design

155 papers with code • 0 benchmarks • 0 datasets

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Most implemented papers

Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

choderalab/refit-espaloma 13 Jul 2023

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design.

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks

benevolentAI/guacamol_baselines 5 Jan 2017

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target.

Multi-Objective Molecule Generation using Interpretable Substructures

wengong-jin/multiobj-rationale 8 Feb 2020

These rationales are identified from molecules as substructures that are likely responsible for each property of interest.

Image-Conditioned Graph Generation for Road Network Extraction

davide-belli/generative-graph-transformer 31 Oct 2019

For this, we introduce the Toulouse Road Network dataset, based on real-world publicly-available data.

DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback

mahsasheikh/DrugGen 20 Nov 2024

One promising algorithm is DrugGPT, a transformer-based model, that generates small molecules for input protein sequences.

Accurate Protein Structure Prediction by Embeddings and Deep Learning Representations

idrori/cu-tsp 9 Nov 2019

Our dataset consists of amino acid sequences, Q8 secondary structures, position specific scoring matrices, multiple sequence alignment co-evolutionary features, backbone atom distance matrices, torsion angles, and 3D coordinates.

Self-Supervised Graph Transformer on Large-Scale Molecular Data

tencent-ailab/grover NeurIPS 2020

We pre-train GROVER with 100 million parameters on 10 million unlabelled molecules -- the biggest GNN and the largest training dataset in molecular representation learning.

A 3D Generative Model for Structure-Based Drug Design

luost26/3d-generative-sbdd NeurIPS 2021

In this paper, we propose a 3D generative model that generates molecules given a designated 3D protein binding site.

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

pengxingang/pocket2mol 15 May 2022

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years.

SHREC 2022: Protein-ligand binding site recognition

lucagl/moad_ligandfinder 13 Jun 2022

This paper presents the methods that have participated in the SHREC 2022 contest on protein-ligand binding site recognition.