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| Open AccessDrug repositioning by merging active subnetworks validated in cancer and COVID-19
- Marta Lucchetta
- & Marco Pellegrini
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| Open AccessStructure-based design and classifications of small molecules regulating the circadian rhythm period
- Seref Gul
- , Fatih Rahim
- & Ibrahim Halil Kavakli
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| Open AccessEvaluation of connectivity map shows limited reproducibility in drug repositioning
- Nathaniel Lim
- & Paul Pavlidis
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| Open AccessIdentification of new target proteins of a Urotensin-II receptor antagonist using transcriptome-based drug repositioning approach
- Gyutae Lim
- , Chae Jo Lim
- & Kwang-Seok Oh
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| Open AccessIdentification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery
- Mohammad M. Al-Sanea
- , Garri Chilingaryan
- & Mohamed A. Abdelgawad
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| Open AccessInsights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations
- Balint Dudas
- , Daniel Toth
- & Maria A. Miteva
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| Open AccessA novel piperazine derivative that targets hepatitis B surface antigen effectively inhibits tenofovir resistant hepatitis B virus
- S. Kiruthika
- , Ruchika Bhat
- & B. Jayaram
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| Open AccessCombination of consensus and ensemble docking strategies for the discovery of human dihydroorotate dehydrogenase inhibitors
- Garri Chilingaryan
- , Narek Abelyan
- & Hovakim Zakaryan
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| Open AccessConverting tabular data into images for deep learning with convolutional neural networks
- Yitan Zhu
- , Thomas Brettin
- & Rick L. Stevens
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| Open AccessViral fibrotic scoring and drug screen based on MAPK activity uncovers EGFR as a key regulator of COVID-19 fibrosis
- Elmira R. Vagapova
- , Timofey D. Lebedev
- & Vladimir S. Prassolov
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| Open AccessA method for the rational selection of drug repurposing candidates from multimodal knowledge harmonization
- Bruce Schultz
- , Andrea Zaliani
- & Martin Hofmann-Apitius
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Article
| Open AccessStructural insights of human N-acetyltransferase 10 and identification of its potential novel inhibitors
- Mahmood Hassan Dalhat
- , Hisham N. Altayb
- & Hani Choudhry
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| Open AccessDrug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
- Isabella A. Guedes
- , Leon S. C. Costa
- & Laurent E. Dardenne
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| Open AccessIdentification of candidate repurposable drugs to combat COVID-19 using a signature-based approach
- Sinead M. O’Donovan
- , Ali Imami
- & Robert E. McCullumsmith
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Article
| Open AccessIn silico identification of natural products from Traditional Chinese Medicine for cancer immunotherapy
- Chuipu Cai
- , Qihui Wu
- & Jiansong Fang
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| Open AccessDiscovery of potential inhibitors against New Delhi metallo-β-lactamase-1 from natural compounds: in silico-based methods
- Azhar Salari-jazi
- , Karim Mahnam
- & Jamshid Faghri
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| Open AccessPrediction of pharmacological activities from chemical structures with graph convolutional neural networks
- Miyuki Sakai
- , Kazuki Nagayasu
- & Shuji Kaneko
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| Open AccessArtificial intelligence predicts the immunogenic landscape of SARS-CoV-2 leading to universal blueprints for vaccine designs
- Brandon Malone
- , Boris Simovski
- & Trevor Clancy
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| Open AccessAutonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors
- Woosung Jeon
- & Dongsup Kim
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Article
| Open AccessPositioning of an unprecedented spiro[5.5]undeca ring system into kinase inhibitor space
- Arramshetti Venkanna
- , Lalita Subedi
- & Mi-hyun Kim
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Article
| Open AccessAn in silico approach to analyze HCV genotype-specific binding-site variation and its effect on drug–protein interaction
- Ramsha Khalid
- , Muhammad Faraz Anwar
- & Syed Ali
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| Open AccessRetention of antibiotic activity against resistant bacteria harbouring aminoglycoside-N-acetyltransferase enzyme by adjuvants: a combination of in-silico and in-vitro study
- Shamim Ahmed
- , Sabrina Amita Sony
- & Tanvir Hossain
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| Open AccessEnsemble transfer learning for the prediction of anti-cancer drug response
- Yitan Zhu
- , Thomas Brettin
- & Rick L. Stevens
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| Open AccessRational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation
- Seketoulie Keretsu
- , Swapnil P. Bhujbal
- & Seung Joo Cho
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Article
| Open AccessMolecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2
- Anamika Basu
- , Anasua Sarkar
- & Ujjwal Maulik
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| Open AccessDesigning a multi-epitope peptide based vaccine against SARS-CoV-2
- Abhishek Singh
- , Mukesh Thakur
- & Kailash Chandra
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| Open AccessStructure/activity virtual screening and in vitro testing of small molecule inhibitors of 8-hydroxy-5-deazaflavin:NADPH oxidoreductase from gut methanogenic bacteria
- Massimiliano Cuccioloni
- , Laura Bonfili
- & Mauro Angeletti
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| Open AccessIdentification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates
- Ryunosuke Yoshino
- , Nobuaki Yasuo
- & Masakazu Sekijima
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| Open AccessHAPPENN is a novel tool for hemolytic activity prediction for therapeutic peptides which employs neural networks
- Patrick Brendan Timmons
- & Chandralal M. Hewage
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| Open AccessDREAM-in-CDM Approach and Identification of a New Generation of Anti-inflammatory Drugs Targeting mPGES-1
- Shuo Zhou
- , Ziyuan Zhou
- & Chang-Guo Zhan
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| Open AccessZika Virus NS3 Protease Pharmacophore Anchor Model and Drug Discovery
- Nikhil Pathak
- , Yi-Ping Kuo
- & Jinn-Moon Yang
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| Open AccessA comparative chemogenic analysis for predicting Drug-Target Pair via Machine Learning Approaches
- Aman Chandra Kaushik
- , Aamir Mehmood
- & Dong-Qing Wei
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| Open AccessLong-range replica exchange molecular dynamics guided drug repurposing against tyrosine kinase PtkA of Mycobacterium tuberculosis
- Priya Nagpal
- , Salma Jamal
- & Sonam Grover
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| Open AccessRefDNN: a reference drug based neural network for more accurate prediction of anticancer drug resistance
- Jonghwan Choi
- , Sanghyun Park
- & Jaegyoon Ahn
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| Open AccessDesign and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein
- Thangavel Mohankumar
- , Vivek Chandramohan
- & Namasivayam Elangovan
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| Open AccessA prospective compound screening contest identified broader inhibitors for Sirtuin 1
- Shuntaro Chiba
- , Masahito Ohue
- & Masakazu Sekijima
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| Open AccessA network pharmacology approach to reveal the protective mechanism of Salvia miltiorrhiza-Dalbergia odorifera coupled-herbs on coronary heart disease
- Fei Li
- , Jialin Duan
- & Aidong Wen
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| Open AccessMeglumine acridone acetate, the ionic salt of CMA and N-methylglucamine, induces apoptosis in human PBMCs via the mitochondrial pathway
- Marina A. Plotnikova
- , Sergey A. Klotchenko
- & Andrey V. Vasin
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| Open AccessCalculation of absolute binding free energies between the hERG channel and structurally diverse drugs
- Tatsuki Negami
- , Mitsugu Araki
- & Tohru Terada
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| Open AccessNatural phenolic compounds potentiate hypoglycemia via inhibition of Dipeptidyl peptidase IV
- Po-Kai Huang
- , Shian-Ren Lin
- & Ching-Feng Weng
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| Open AccessAn in vitro assay and artificial intelligence approach to determine rate constants of nanomaterial-cell interactions
- Edward Price
- & Andre J. Gesquiere
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| Open AccessQSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease
- Ignacio Ponzoni
- , Víctor Sebastián-Pérez
- & Nuria E. Campillo
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| Open AccessDetermination and analysis of agonist and antagonist potential of naturally occurring flavonoids for estrogen receptor (ERα) by various parameters and molecular modelling approach
- Ninad V. Puranik
- , Pratibha Srivastava
- & Jayanthi Sivaraman
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| Open AccessCombination of Repurposed Drug Diosmin with Amoxicillin-Clavulanic acid Causes Synergistic Inhibition of Mycobacterial Growth
- Anju Choorakottayil Pushkaran
- , Vivek Vinod
- & Chethampadi Gopi Mohan
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| Open Access3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
- Sarfaraz Alam
- & Feroz Khan
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| Open AccessExponential consensus ranking improves the outcome in docking and receptor ensemble docking
- Karen Palacio-Rodríguez
- , Isaias Lans
- & Pilar Cossio
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| Open AccessDesigning novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study
- Mohd Shahbaaz
- , Anati Nkaule
- & Alan Christoffels
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| Open AccessImmtorLig_DB: repertoire of virtually screened small molecules against immune receptors to bolster host immunity
- Deepyan Chatterjee
- , Gurkirat Kaur
- & Javed N. Agrewala
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| Open AccessRETRACTED ARTICLE: Computational Drug Repositioning for Gastric Cancer using Reversal Gene Expression Profiles
- In-Wha Kim
- , Hayoung Jang
- & Jung Mi Oh