Journal of chemical information and modeling
May 8, 2025
An effective approach in the development of novel antivirals is to target the assembly of viral capsids by using capsid assembly modulators (CAMs). CAMs targeting hepatitis B virus (HBV) have two major modes of function: they can either accelerate nu...
Journal of chemical information and modeling
May 7, 2025
Coumarin derivatives have been widely developed and utilized as chromophores and fluorophores in various research fields. In this study, we constructed an experimental database of the optical properties─specifically, absorption and emission wavelengt...
Journal of chemical information and modeling
May 6, 2025
Computational prediction of potential drug side effects plays a crucial role in reducing health risks for clinical patients and accelerating drug development. Recent methods have constructed heterogeneous graphs that represent drugs and their side ef...
Journal of chemical information and modeling
May 5, 2025
Machine learning-based interatomic potentials (MLIPs) have transformed the prediction of potential energy surfaces (PESs), achieving accuracy comparable to calculations. However, atomic energy predictions, often assumed to lack physical meaning, rem...
Journal of chemical information and modeling
May 1, 2025
Absolute stereochemical configurations and optical rotations were computed for 121,416 molecular structures from the QM9 quantum chemistry data set using density functional theory. A representation for the molecules was developed using Cartesian coor...
Journal of chemical information and modeling
May 1, 2025
Predicting reaction yields in synthetic chemistry remains a significant challenge. This study systematically evaluates the impact of tokenization, molecular representation, pretraining data, and adversarial training on a BERT-based model for yield pr...
Journal of chemical information and modeling
May 1, 2025
Drug-drug interaction (DDI) can compromise therapeutic efficacy and cause detrimental effects in polypharmacy. Computational prediction of DDI has emerged as an alternative approach to time-consuming clinical experiments for investigating potential d...
Journal of chemical information and modeling
Apr 30, 2025
Today's drug discovery increasingly relies on computational and machine learning approaches to identify novel candidates, yet data scarcity remains a significant challenge. To address this limitation, we present , an application specifically designed...
Journal of chemical information and modeling
Apr 29, 2025
The rapid adoption of big data, machine learning (ML), and generative artificial intelligence (AI) in chemical discovery has heightened the importance of quantifying molecular similarity. Molecular similarity, commonly assessed as the distance betwee...
Journal of chemical information and modeling
Apr 28, 2025
This study introduces PROFIS, a new generative model capable of the design of structurally novel and target-focused compound libraries. The model relies on a recurrent neural network that was trained to decode embedded molecular fingerprints into SMI...