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ICDD 2020: Molecular Modelling

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Viewing: 1 - 50 of 115 papers

1.

In Silico Design, Synthesis and Anticancer Activity of 3′-(4-(Benzyloxy)phenyl)-1′-Phenyl-5-(Pyridin-4-Yl)-3,4-Dihydro-1’H, 2H-3,4′-Bipyrazole as Potential EGFR Kinase Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 23 Feb 2020
Working Paper Series
Medicinal Chemistry and Molecular Modelling Lab, Dept. of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi 110062 and Hamdard Nagar - Jamia Hamdard
2.

Insilico Studies on K-Ras Gene for Colorectal Cancer: Mutation Studies, Homology Modeling and Molecular Docking Approaches

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 20 Feb 2020
Working Paper Series
Vels Institute of Science, Technology and Advanced Studies (VISTAS) and Vels Institute of Science, Technology and Advanced Studies (VISTAS)
3.

Design and Development of Dengue Protease Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 20 Feb 2020 Last Revised: 02 Mar 2020
Working Paper Series
Dept. of Pharmaceutical sciences & Technology, Birla Institute of Technology, BIT Mesra, Department of Pharm. Sci & Tech., Independent and Dept. of Pharmaceutical sciences & Technology, Birla Institute of Technology
4.

Long-Range Regulation Of Neurodegenerative Self-Assembly In Partially Folded Amyloid-Forming Helical Peptides (Poster)

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 20 Feb 2020
Working Paper Series
University of Limerick, University of Limerick and University of Limerick
Downloads 10
5.

Molecular Dynamics Simulation of Cholesterol and Cholesteryl Hemisuccinate and Analysis of Their Structural and Dynamical Properties

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
BITS Pilani Hyderabad Campus and Independent
6.

Structural and Dynamical Disparity in D-Glucopyranose Oligomers Having Diverse Glycosidic Linkages

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
BITS Pilani Hyderabad Campus and BITS Pilani Hyderabad Campus
8.

Insights of Novel Anti-Inflammatory Drugs Targeting Phosphodiesterase and Their Characterization: An In-Silico and In-Vitro Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
CAS in Crystallography and Biophysics, University of Madras, Department of Plant Biology and Plant Biotechnology, Presidency College (Autonomous), Independent, Independent, Independent, Independent, Independent and CAS in Crystallography and Biophysics,University of Madras
9.

Structural Properties and Anti-Inflammatory Activity of Acetamide Thiazole Derivatives: Density Functional Theory and Schrödinger Suites

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
DoS in Physics, University of Mysore, DoS in Physics, University of Mysore, University of Mysore, DoS in Physics, University of Mysore, DoS in Physics, University of Mysore, DoS in Physics, University of Mysore and DoS in Physics, University of Mysore
10.

Insight Into Designing of Renin Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
Oxbridge College of Pharmacy, Annamalai University - Department of Pharmacy, JSS Academy of Higher Education and Research - Department of Pharmaceutical Chemistry and Oxbridge College of Pharmacy
11.

Molecular Insights into Selective Recognition of Phosphorylated Linear Peptide Motifs by Tandem BRCT Domains

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
Institute for Stem Cell Science and Regenerative Medicine (inStem) - CCBT, Institute for Stem Cell Science and Regenerative Medicine (inStem) - CCBT and Institute for Stem Cell Science and Regenerative Medicine (inStem) - CCBT
12.

Exploring the Druggablity of Novel Small Molecules that Targets TFF3, Hyaluronidase, and Jak-Stat3 Pathway in in Vivo Cancer and Functional Remyelination Models

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
University of Mysore
13.

Insilico Approach for Identification of Novel Inhibitors Against SRNA9 Protein

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
Dept. of Chemistry, Nizam College, Osmania University
14.

Insilco Analysis and Identification of Biosurfactants Effects on E. Coli K12 Proteins to Inhibit Biofilm

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 18 Feb 2020
Working Paper Series
Siksha 'O' Anusandhan (Deemed to be University) and Siksha 'O' Anusandhan (Deemed to be University)
15.

In Silico Screening and Design of Low Molecular Weight HIV-1 Inhibitors Interacting Cyclophilin-A That Assist HIV-1 Capsid Assembly

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 14 Feb 2020
Working Paper Series
Osmania University (OU) and Osmania University (OU) - College of Science
16.

Structural Characterization of Aspartic Proteases Involved in Invasion and Egress of Apicomplexan Pathogens P. Falciparum and T.gondii

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
IIT Bombay, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Independent, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, University of Guelph - Department of Molecular and Cellular Biology, Government of the United States of America - Protein Structure Section, Government of the United States of America - Protein Structure Section, University of British Columbia (UBC) - Faculty of Land and Food Systems and Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering
17.

Identification and Validation of Novel Inhibitor Against Chorismate Synthase of Toxoplasma Gondii

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
University of Hyderabad and University of Hyderabad
18.

Structural Analysis and Identification of Potential Inhibitors for Phosphophoglucosamine Mutase From Mycobacterium Tuberculosis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
University of Hyderabad - Department of Biotechnology and Bioinformatics and University of Hyderabad
19.

Synthesis, In Silico Study and Biological Evaluation of Novel Thiazolidine-4-One Derivatives as Anticancer Agents

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
Independent
20.

Understanding the Activation Mechanism of Proplasmepsins and the Catalytic Mechanism of Aspartic Proteases With Implications in Drug Development

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Chemistry, University of Guelph - Department of Molecular and Cellular Biology, Government of the United States of America - Protein Structure Section, Kobe Gakuin University - Division of Pharmaceutical Chemistry, Government of the United States of America - Protein Structure Section, University of British Columbia (UBC) - Faculty of Land and Food Systems and Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering
21.

Structure-based Designing of Inhibitors against Plasmepsins from Plasmodium Falciparum

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Chemistry, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, University of Guelph - Department of Molecular and Cellular Biology, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering, University of British Columbia (UBC) - Faculty of Land and Food Systems, Government of the United States of America - Protein Structure Section, Government of the United States of America - Protein Structure Section, Kobe Gakuin University - Division of Pharmaceutical Chemistry and Indian Institute of Technology (IIT), Bombay - Department of Biosciences and Bioengineering
22.

Molecular Docking and Microwave Assisted Green Synthesis of Pyrimidine Derivatives as Potential Anti-tubercular Agent

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 12 Feb 2020
Working Paper Series
Roland Institute of Pharmaceutical Sciences and Roland Institute of Pharmaceutical Sciences
23.

Structural, Electronic, and Reactivity Parameters of Some Triorganotin(IV) Carboxylates: A DFT Analysis

B. Badhani and R. Kakkar, Struct. Chem., 2017, 29, 753 – 763., Proceedings of International Conference on Drug Discovery (ICDD) 2020,
Posted: 12 Feb 2020
Working Paper Series
University of Delhi and University of Delhi
24.

In-Silico Docking and Mutagenesis Studies Reveal Novel Epitopes Involved in the Interaction of Ipilimumab and Tremelimumab with Physiologically Relevant CTLA-4 Homodimer

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 12 Feb 2020
Working Paper Series
Netaji Subhas University of Technology (formerly NSIT), Netaji Subhas University of Technology (formerly NSIT) and Netaji Subhas University of Technology (formerly NSIT)
25.

Design and Development of Dengue NS5 Methyltransferase Inhibitors

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
BIT Mesra, BIT Mesra, BIT Mesra and Department of Pharm. Sci & Tech.
26.

Synthesis of Computationally Designed Mesoionic NL2(+) Systems and Their Medicinal Applications

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020 Last Revised: 16 Feb 2020
Working Paper Series
Government of India - National Institute of Pharmaceutical Education and Research (NIPER), Independent and Independent
27.

Design and Development of Hybrid Inhibitor to Synchronously Act on Four Biochemically Distinct Target for Suppression of Tumor Growth in Synergistic Manner.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
Independent and Independent
28.

In-Silico Structure-Function Analysis of Hydrolase Enzyme Activity of Staphylococcus Lugdunensis

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology and Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology
29.

Exploring the Structural Aspects of Ureido Amino Acid-Based APN Inhibitors through Validated Comparative Regression and Classification Based Molecular Modeling Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
Jadavpur University - Department of Pharmaceutical Technology, Jadavpur University, Kolkata, Jadavpur University - Pharmaceutics Research Laboratory, Jadavpur University - Department of Pharmaceutical Technology and Jadavpur University - Department of Pharmaceutical Technology
30.

Molecular Docking, 3D-QSAR, Fingerprint-Based 2D-QSAR Analysis of Pyrimidine Analogues of ALK Inhibitors As an Anticancer Agent

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020
Working Paper Series
Delhi Pharmaceutical Sciences and Research University, Delhi Pharmaceutical Sciences and Research University and Delhi Pharmaceutical Sciences and Research University
31.

Impact of Bacopa and Elytrigia Bioactives on Effects Associated with Β-Amyloid Plaque Formation: A Three-Tiered Approach Employing in Silico, in Vitro and C. Elegans Based Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 11 Feb 2020 Last Revised: 20 Feb 2020
Working Paper Series
CSIR-CDRI, Institute of Bioinformatics and Applied Biotechnology, Institute of Bioinformatics and Applied Biotechnology and CSIR-CDRI
32.

Sequence Optimization of Anti-CD3 Pratopes for T-Cell Activation

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020 Last Revised: 05 Mar 2020
Working Paper Series
Netaji Subhas University of Technology and Netaji Subhas University of Technology (formerly NSIT)
33.

A Comparative Multi-QSAR Modelling and Molecular Docking Studies of Some Arylsulfonamide-Based ADAM17 Inhibitors as Anticancer Agents

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Jadavpur University - Pharmaceutics Research Laboratory, Jadavpur University, Kolkata, Jadavpur University - Department of Pharmaceutical Technology and Jadavpur University - Department of Pharmaceutical Technology
34.

Strategies for Molecular Simulations in Studying Aβ Aggregation and Aβ Aggregation Inhibitors for Alzheimer’s Disease Therapy

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
SPPSPTM, SVKM'S NMIMS, SPPSPTM, SVKM'S NMIMS and SPPSPTM, SVKM'S NMIMS
35.

QSAR & QSPR Study On Coumarin Analogs As Steroidal Sulfatase Inhibitors In The Treatment Of Breast Cancer

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Independent
36.

Development of Potential Anticancer Agents Using Pharmacophore Optimization of Curcumin Analogues

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Independent
37.

Application of Computer-Aided Drug Design for Lead Identification and Drug Repurposing

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
CSIR-Indian Institute of Integrative Medicine, Academy of Scientific and Innovative Research, Canal Road, Jammu, Jammu & Kashmir-180001, India, CSIR-Indian Institute of Integrative Medicine, Academy of Scientific and Innovative Research, Canal Road, Jammu, Jammu & Kashmir-180001, India and affiliation not provided to SSRN
38.

Identification of Potential Compounds Against Leishmaniasis Targeting the Small Subunit of Leishmania Donovani Nuclear DNA Primase through Ligand Based Virtual Screening and Simulation Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Assam University and Assam University
39.

The Constituents of Honey Propolis is a Boon for Alzheimer's Disease: A Computational Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, University of Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Noakhali Science & Technology University, University of Science and Technology Chittagong, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram, Molecular Modeling Drug-design and Discovery Laboratory, BCSIR Laboratories, Chattogram and University of New South Wales
40.

Molecular Docking Studies of 5-Amino Pyrazole Derivatives Against Protein Kinases as Drug Targets

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Department of Chemical Engineering, RV College of Engineering, Department of Chemical Engineering, RV College of Engineering, Department of Chemical Engineering, RV College of Engineering, Department of Chemical Engineering, RV College of Engineering, Department of Chemical Engineering, RV College of Engineering, Department of Chemical Engineering, RV College of Engineering, Mount Carmel College , Department of Education and Department of Physics, RV College of Engineering
41.

Design of Potent HDAC Inhibitors: Pharmacophore, Fingerprint Based 2D-QSAR, Atom-Based 3D-QSAR, and Molecular Docking Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Independent and Independent
42.

Discriminations of Actives from Inactives HDAC8 Inhibitors: Molecular Modeling Study to Explore Essential Molecular Fingerprints

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Jadavpur University, Kolkata, Jadavpur University - Department of Pharmaceutical Technology, Jadavpur University - Department of Pharmaceutical Technology and Jadavpur University - Department of Pharmaceutical Technology
43.

Exploring Structural Requirements of Diarylurea Derivatives as VEGFR-2 Inhibitors Through Comparative QSAR Modeling Study

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Jadavpur University - Department of Pharmaceutical Technology, Jadavpur University - Department of Pharmaceutical Technology, Jadavpur University, Kolkata and Jadavpur University - Department of Pharmaceutical Technology
44.

Recent Advances in the Synthetic Chemistry and Application of Molecular Modeling for Different Aspects of The Golden Spice - Curcumin

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020 Last Revised: 16 Feb 2020
Working Paper Series
SPPSPTM, SVKM'S NMIMS, SPPSPTM, SVKM'S NMIMS and SPPSPTM, SVKM'S NMIMS
45.

Auto QSAR - a Fast Approach for the Creation and Application of QSAR Models Through Automation

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Dr. Babasaheb Ambedkar Marathwada University, Independent, Dr. Babasaheb Ambedkar Marathwada University and Dr. Babasaheb Ambedkar Marathwada University
46.

Mutational Landscape of KRAS Substitution at 12Th Position - A Systematic and Bioinformatics Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Vellore Institute of Technology (VIT), Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology and Qatar University - Department of Biomedical Sciences
47.

Synthesis of Antimicrobial and Anti-inflammatory Active Triazine Thiazolidinone Derivatives

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Dayanand science college, Vidya Bharati College, Amravati and Dr. Babasaheb Ambedkar Marathwada University, Aurangabad Subcampus, Osmanabad
48.

Gene Network Analysis and Computational Modelling of Proteins Causing 'Diabesity'

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Vellore Institute of Technology (VIT), Vellore Institute of Technology, Vellore Institute of Technology, Vellore Institute of Technology and Qatar University - Department of Biomedical Sciences
49.

Strategies for Structure Based Drug Design by Docking for Different Therapeutic Targets in Drug Discovery for Alzheimer's Disease

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
SPPSPTM, SVKM'S NMIMS, SPPSPTM, SVKM'S NMIMS and SPPSPTM, SVKM'S NMIMS
50.

Role of Flavones in Ovarian Cancer Prevention by Insilco Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020 Last Revised: 15 Feb 2020
Working Paper Series
National Institute of Technology warangal and Dr. Perugu. Shyam