How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation
Nucleic acid (NA)–ligand interactions are of paramount importance in a variety of biological
processes, including cellular reproduction and protein biosynthesis, and therefore, NAs …
processes, including cellular reproduction and protein biosynthesis, and therefore, NAs …
FragGen: towards 3D geometry reliable fragment-based molecular generation
3D structure-based molecular generation is a successful application of generative AI in drug
discovery. Most earlier models follow an atom-wise paradigm, generating molecules with …
discovery. Most earlier models follow an atom-wise paradigm, generating molecules with …
An effective plant small secretory peptide recognition model based on feature correction strategy
R Wang, Z Zhou, X Wu, X Jiang, L Zhuo… - Journal of Chemical …, 2023 - ACS Publications
Plant small secretory peptides (SSPs) play an important role in the regulation of biological
processes in plants. Accurately predicting SSPs enables efficient exploration of their …
processes in plants. Accurately predicting SSPs enables efficient exploration of their …
Deep geometry handling and fragment-wise molecular 3d graph generation
Most earlier 3D structure-based molecular generation approaches follow an atom-wise
paradigm, incrementally adding atoms to a partially built molecular fragment within protein …
paradigm, incrementally adding atoms to a partially built molecular fragment within protein …
Computational approaches for the identification of novel metal-binding pharmacophores: advances and challenges
G Xiong, Z Xiao - Drug Discovery Today, 2025 - Elsevier
Metalloenzymes are important therapeutic targets for a variety of human diseases.
Computational approaches have recently emerged as effective tools to understand metal …
Computational approaches have recently emerged as effective tools to understand metal …
Interaction-Based Inductive Bias in Graph Neural Networks: Enhancing Protein-Ligand Binding Affinity Predictions From 3D Structures
Inductive bias in machine learning (ML) is the set of assumptions describing how a model
makes predictions. Different ML-based methods for protein-ligand binding affinity (PLA) …
makes predictions. Different ML-based methods for protein-ligand binding affinity (PLA) …
Unlocking Precision Docking for Metalloproteins
CM Clemente, JM Prieto, M Martí - Journal of Chemical …, 2024 - ACS Publications
Metalloproteins play a fundamental role in molecular biology, contributing to various
biological processes. However, the discovery of high-affinity ligands targeting …
biological processes. However, the discovery of high-affinity ligands targeting …
Screening of phytochemicals from Clerodendrum inerme (L.) Gaertn as potential anti-breast cancer compounds targeting EGFR: an in-silico approach
N Yasmeen, A Ahmad Chaudhary… - Journal of …, 2023 - Taylor & Francis
Breast cancer (BC) is the most prevalent malignancy among women around the world. The
epidermal growth factor receptor (EGFR) is a tyrosine kinase receptor (RTK) of the …
epidermal growth factor receptor (EGFR) is a tyrosine kinase receptor (RTK) of the …