Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches

AP Das, SM Agarwal - Molecular Diversity, 2024 - Springer
Phytocompounds are a well-established source of drug discovery due to their unique
chemical and functional diversities. In the area of cancer therapeutics, several …

Plant reactome and PubChem: the plant pathway and (Bio) Chemical Entity Knowledgebases

P Gupta, S Naithani, J Preece, S Kim, T Cheng… - … : Methods and Protocols, 2022 - Springer
Abstract Plant Reactome (https://plantreactome. gramene. org) and PubChem
(https://pubchem. ncbi. nlm. nih. gov) are two reference data portals and resources for …

Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

K Mansouri, JT Moreira-Filho, CN Lowe… - Journal of …, 2024 - Springer
The rapid increase of publicly available chemical structures and associated experimental
data presents a valuable opportunity to build robust QSAR models for applications in …

PubChem synonym filtering process using crowdsourcing

S Kim, B Yu, Q Li, EE Bolton - Journal of Cheminformatics, 2024 - Springer
Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public chemical information
resource containing more than 100 million unique chemical structures. One of the most …

Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations

T Qin, Y Wang, M Kong, H Zhong, T Wu, Z **, Z Qian… - Molecular Diversity, 2024 - Springer
Abstract Proviral Integrations of Moloney-2 (PIM-2) kinase is a promising target for various
cancers and other diseases, and its inhibitors hold potential for treating related diseases …

Machine learning methods in antiviral drug discovery

OA Tarasova, AV Rudik, SM Ivanov, AA Lagunin… - … Computational Tools in …, 2021 - Springer
The rapid spread of viral infections leads to a considerable amount of newly infected people
with a high risk of severe complications and death. The ease of virus transmission provides …