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SCIESCOPUS
3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Dynamics Simulations for the Identification of Spleen Tyrosine Kinase Inhibitorsopen access

Kumar, Vikas; Parate, Shraddha; Danishuddin; Zeb, Amir; Singh, Pooja; Lee, Gihwan; Jung, Tae Sung; Lee, Keun Woo; Ha, Min Woo

ArticleIssue Date2022CitationFrontiers in cellular and infection microbiology, v.12PublisherFrontiers Media S.A.
SCIESCOPUS
A decade of machine learning-based predictive models for human pharmacokinetics: Advances and challenges

Danishuddin; Kumar, Vikas; Faheem, Mohammad; Lee, Keun Woo

ArticleIssue Date2022CitationDrug Discovery Today, v.27, no.2, pp 529 - 537PublisherElsevier BV
SCIESCOPUS
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach

Kumar, Vikas; Singh, Pooja; Parate, Shraddha; Singh, Rajender; Ro, Hyeon-Su; Song, Kyoung Seob; Lee, Keun Woo; Park, Yeong-Min

ArticleIssue Date2024CitationJournal of Molecular Graphics and Modelling, v.130PublisherElsevier BV
SCIESCOPUS
Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeuticsopen access

Parate, Shraddha; Kumar, Vikas; Danishuddin; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2021CitationINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v.22, no.10PublisherMDPI
SCIESCOPUS
Development of Machine Learning Models for Accurately Predicting and Ranking the Activity of Lead Molecules to Inhibit PRC2 Dependent Canceropen access

Danishuddin; Kumar, Vikas; Parate, Shraddha; Bahuguna, Ashutosh; Lee, Gihwan; Kim, Myeong Ok; Lee, Keun Woo

ArticleIssue Date2021CitationPHARMACEUTICALS, v.14, no.7PublisherMDPI
SCIESCOPUS
Discovery of Novel Allosteric SHP2 Inhibitor Using Pharmacophore-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and Principal Component Analysisopen access

Singh, Pooja; Kumar, Vikas; Lee, Keun Woo; Hong, Jong Chan

ArticleIssue Date2024CitationPharmaceuticals, v.17, no.7PublisherMultidisciplinary Digital Publishing Institute (MDPI)
SCIESCOPUS
Hesperetin activated SIRT1 neutralizes cadmium effects on the early bovine embryo developmentopen access

Idrees, Muhammad; Kumar, Vikas; Khan, Abdul Majid; Joo, Myeong-Don; Uddin, Zia; Lee, Keun-Woo; Kong, Il-Keun

ArticleIssue Date2022CitationTheriogenology, v.189, pp 209 - 221PublisherElsevier BV
SCIESCOPUS
Identification and characterization of novel RdRp and Nsp15 inhibitors for SARS-COV2 using computational approachopen access

Barage, Sagar; Karthic, A.; Bavi, Rohit; Desai, Neetin; Kumar, Raj; Kumar, Vikas; Lee, Keun Woo

ArticleIssue Date2022CitationJournal of Biomolecular Structure and Dynamics, v.40, no.6, pp 2557 - 2574PublisherAdenine Press
SCIESCOPUS
Identification and structural analysis of novel malathion-specific DNA aptameric sensors designed for food testingopen access

Kadam, Ulhas Sopanrao; Trinh, Kien Hong; Kumar, Vikas; Lee, Keun Woo; Cho, Yuhan; Can, Mai-Huong Thi; Lee, Hyebi; Kim, Yujeong; Kim, Sundong; Kang, Jaehee, et al.

ArticleIssue Date2022CitationBiomaterials, v.287PublisherPergamon Press Ltd.
SCIESCOPUS
Identification of Activated Cdc42-Associated Kinase Inhibitors as Potential Anticancer Agents Using Pharmacoinformatic Approachesopen access

Kumar, Vikas; Kumar, Raj; Parate, Shraddha; Danishuddin; Lee, Gihwan; Kwon, Moonhyuk; Jeong, Seong-Hee; Ro, Hyeon-Su; Lee, Keun Woo; Kim, Seon-Won

ArticleIssue Date2023CitationBiomolecules, v.13, no.2PublisherMultidisciplinary Digital Publishing Institute (MDPI)
SCIESCOPUS
Identification of CDK7 Inhibitors from Natural Sources Using Pharmacoinformatics and Molecular Dynamics Simulationsopen access

Kumar, Vikas; Parate, Shraddha; Thakur, Gunjan; Lee, Gihwan; Ro, Hyeon-Su; Kim, Yongseong; Kim, Hong Ja; Kim, Myeong Ok; Lee, Keun Woo

ArticleIssue Date2021CitationBIOMEDICINES, v.9, no.9PublisherMDPI
SCIESCOPUS
Identification of Flavonoids as Putative ROS-1 Kinase Inhibitors Using Pharmacophore Modeling for NSCLC Therapeuticsopen access

Parate, Shraddha; Kumar, Vikas; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2021CitationMOLECULES, v.26, no.8PublisherMDPI
SCIESCOPUS
Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methodsopen access

Kulkarni, Apoorva M.; Kumar, Vikas; Parate, Shraddha; Lee, Gihwan; Yoon, Sanghwa; Lee, Keun Woo

ArticleIssue Date2022CitationInternational Journal of Molecular Sciences, v.23, no.3PublisherMultidisciplinary Digital Publishing Institute (MDPI)
SCIESCOPUS
Investigating natural compounds against oncogenic RET tyrosine kinase using pharmacoinformatic approaches for cancer therapeuticsopen access

Parate, Shraddha; Kumar, Vikas; Chan Hong, Jong; Lee, Keun Woo

ArticleIssue Date2021CitationRSC Advances, v.12, no.2, pp 1194 - 1207PublisherRoyal Society of Chemistry
SCIESCOPUS
Investigation of Macrocyclic mTOR Modulators of Rapamycin Binding Site via Pharmacoinformatics Approaches

Parate, Shraddha; Kumar, Vikas; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2023CitationComputational Biology and Chemistry, v.104, pp 107875PublisherPergamon Press Ltd.
SCIESCOPUS
Investigation of Marine-Derived Natural Products as Raf Kinase Inhibitory Protein (RKIP)-Binding Ligandsopen access

Parate, Shraddha; Kumar, Vikas; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2021CitationMARINE DRUGS, v.19, no.10PublisherMDPI
SCIESCOPUS
Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeuticsopen access

Parate, Shraddha; Kumar, Vikas; Lee, Gihwan; Rampogu, Shailima; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2021CitationPHARMACEUTICALS, v.14, no.3PublisherMDPI
SCIESCOPUS
Modeling of FAK-PROTAC candidates from GSK2256098 analogs for targeted protein degradation

Kumar, Vikas; Parate, Shraddha; Ro, Hyeon-Su; Jung, Tae Sung; Lee, Keun Woo

ArticleIssue Date2024CitationBiochemical and Biophysical Research Communications, v.740PublisherAcademic Press
SCIESCOPUS
Pharmacophore-Oriented Identification of Potential Leads as CCR5 Inhibitors to Block HIV Cellular Entryopen access

Singh, Pooja; Kumar, Vikas; Lee, Gihwan; Jung, Tae Sung; Ha, Min Woo; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2022CitationInternational Journal of Molecular Sciences, v.23, no.24PublisherMultidisciplinary Digital Publishing Institute (MDPI)
SCIESCOPUS
Putative dual inhibitors of mTOR and RET kinase from natural products: Pharmacophore-based hierarchical virtual screening

Parate, Shraddha; Kumar, Vikas; Hong, Jong Chan; Lee, Keun Woo

ArticleIssue Date2022CitationJournal of Molecular Liquids, v.350PublisherElsevier BV
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