INTRODUCTION: Deep learning approaches have become popular in recent years in de novo drug design. Generative models for molecule generation and optimization have shown promising results. Molecules trained on different chemical data could regenerate ...
Journal of molecular graphics & modelling
Oct 13, 2022
Mycobacterium tuberculosis (Mtb) is a pathogen of major concern due to its ability to withstand both first- and second-line antibiotics, leading to drug resistance. Thus, there is a critical need for identification of novel anti-tuberculosis agents t...
The design of a new therapeutic agent is a time-consuming and expensive process. The rise of machine intelligence provides a grand opportunity of expeditiously discovering novel drug candidates through smart search in the vast molecular structural sp...
Journal of chemical information and modeling
Oct 11, 2022
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to fine-tune graph-based deep generative models for molecular design tasks. We ...
Mathematical biosciences and engineering : MBE
Sep 30, 2022
The development of new drugs is a long and costly process, Computer-aided drug design reduces development costs while computationally shortening the new drug development cycle, in which DTA (Drug-Target binding Affinity) prediction is a key step to s...
Artificial intelligence (AI) is a rapidly growing discipline in the field of chemical toxicology. Herein, we provide a broad overview of research presented at the Fall 2022 American Chemical Society meeting, highlighting how AI is being applied acros...
With advances in artificial intelligence (AI) methods, computer-aided drug design (CADD) has developed rapidly in recent years. Effective molecular representation and accurate property prediction are crucial tasks in CADD workflows. In this review, w...
Journal of chemical information and modeling
Sep 16, 2022
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space. The roughness (or smoothness) of these molecular property l...
International journal of molecular sciences
Sep 8, 2022
In this study, we provide a systems biology method to investigate the carcinogenic mechanism of oral squamous cell carcinoma (OSCC) in order to identify some important biomarkers as drug targets. Further, a systematic drug discovery method with a dee...
Journal of chemical information and modeling
Sep 7, 2022
In recent years, machine learning (ML) models have been found to quickly predict various molecular properties with accuracy comparable to high-level quantum chemistry methods. One such example is the calculation of electrostatic potential (ESP). Diff...
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