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Found 9 papers, 3 papers with code
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products
Nowadays, existing deep learning methods for natural products research primarily rely on supervised learning approaches designed for specific downstream tasks.
BNEM: A Boltzmann Sampler Based on Bootstrapped Noised Energy Matching
Developing an efficient sampler capable of generating independent and identically distributed (IID) samples from a Boltzmann distribution is a crucial challenge in scientific research, e. g. molecular dynamics.
Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation
Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology.
PROflow: An iterative refinement model for PROTAC-induced structure prediction
Proteolysis targeting chimeras (PROTACs) are small molecules that trigger the breakdown of traditionally ``undruggable'' proteins by binding simultaneously to their targets and degradation-associated proteins.
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score.
Delta Score: Improving the Binding Assessment of Structure-Based Drug Design Methods
Structure-based drug design (SBDD) stands at the forefront of drug discovery, emphasizing the creation of molecules that target specific binding pockets.
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery.
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Generating desirable molecular structures in 3D is a fundamental problem for drug discovery.
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research.
