Drug Design
155 papers with code • 0 benchmarks • 0 datasets
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Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
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
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
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
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
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
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
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
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
Deep generative models have achieved tremendous success in designing novel drug molecules in recent years.
SHREC 2022: Protein-ligand binding site recognition
This paper presents the methods that have participated in the SHREC 2022 contest on protein-ligand binding site recognition.