Computational Biology and Chemistry

(The H4-Index of Computational Biology and Chemistry is 28. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 500 papers]. The publications cover those that have been published in the past four years, i.e., from 2019-11-01 to 2023-11-01.)
A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine77
Geo-Measures: A PyMOL plugin for protein structure ensembles analysis58
Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors58
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoa58
Predicting potential miRNA-disease associations by combining gradient boosting decision tree with logistic regression55
Synthesis, structural elucidation, DFT calculation, biological studies and DNA interaction of some aryl hydrazone Cr3+, Fe3+, and Cu2+ chelates52
Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design52
Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities49
Exploring the mechanism of action Xianlingubao Prescription in the treatment of osteoporosis by network pharmacology47
A deep learning approach based on convolutional LSTM for detecting diabetes46
Incorporating deep learning and multi-omics autoencoding for analysis of lung adenocarcinoma prognostication46
Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex44
Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid44
Tuning hyperparameters of machine learning algorithms and deep neural networks using metaheuristics: A bioinformatics study on biomedical and biological cases42
Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay36
An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction35
Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations34
A Recurrent Neural Network model to predict blood–brain barrier permeability34
SETE: Sequence-based Ensemble learning approach for TCR Epitope binding prediction34
BERT-Promoter: An improved sequence-based predictor of DNA promoter using BERT pre-trained model and SHAP feature selection34
Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation34
Integrative approaches to reconstruct regulatory networks from multi-omics data: A review of state-of-the-art methods32
Inferring LncRNA-disease associations based on graph autoencoder matrix completion32
Exploration of the mechanism of Zisheng Shenqi decoction against gout arthritis using network pharmacology31
Protein kinase inhibitors’ classification using K-Nearest neighbor algorithm31
Predictive biomarkers of colorectal cancer30
Network pharmacology analysis of Chaihu Lizhong Tang treating non-alcoholic fatty liver disease30
Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface28