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ChemRN: Chemoinformatics (Topic)

502 Total downloads

Viewing: 1 - 50 of 112 papers

1.

In Silico Structure-Based Identification and Analysis of Viral Protease Inhibitors Targeting Chikungunya Virus Replication

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 10 Feb 2020
Working Paper Series
Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology, affiliation not provided to SSRN and Indian Institute of Technology (IIT), Roorkee - Department of Biotechnology
Downloads 86
2.

Machine Learning-Based Prediction Model of Drug-Drug Interactions for Histamine Antagonist Using Hybrid Chemical Features

Number of pages: 29 Posted: 06 Jul 2021
Working Paper Series
University of Medicine and Pharmacy at Ho Chi Minh City, Da Nang General Hospital, University of Amsterdam - University Medical Center, Taipei Medical University, Cai Lay Regional General Hospital, Taipei Medical University, Taipei Medical University, Hanoi Medical University, Cho Ray Hospital, Taipei Medical University and Taipei Medical University - College of Medicine
Downloads 53
3.

A Structural Bioinformatics Study of Calcium Dependent Protein Kinase 6 (CDPK6) of Cryptosporidium Parvum for Identification of Novel Therapeutics

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 2 Posted: 07 Feb 2020 Last Revised: 10 Feb 2020
Working Paper Series
KIIT DEEMED TO BE UNIVERSITY, KIIT DEEMED TO BE UNIVERSITY and KIIT DEEMED TO BE UNIVERSITY
Downloads 48
4.

Predicting Safety Information of Drugs Using Data Mining Technique

International Journal of Computer Engineering and Technology, 10(2), 2019, pp. 83-90
Number of pages: 8 Posted: 13 Mar 2020
Accepted Paper Series
Department of Computer Science, Sri Ramakrishna College of Arts and Science for Women, Coimbatore, India and Department of Computer Science, Sri Ramakrishna College of Arts and Science for Women, Coimbatore
Downloads 47
5.

Search for Natural Alkaloids As SARS-CoV-2 Proteas and RdRp Inhibitors: A Docking-Based Study

Number of pages: 8 Posted: 27 Oct 2020
Working Paper Series
Maulana Abul Kalam Azad University of Technology and Malancha Shishu Shiksha Niketan
Downloads 42
6.

Discovery Of Novel Sulphamidopyrimidine Derivatives As Novel Brd4 And Cox2 Inhibitors In Cancer And Inflammation – Synthesis, Structure – Activity Relationship And In-Vitro Efficacy

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Number of pages: 1 Posted: 05 Feb 2020 Last Revised: 09 Feb 2020
Working Paper Series
ABMRCP, ABMRCP and Acharya & BM Reddy College of Pharmacy
Downloads 36
7.

Study of the Kinetics of Carboxymethyl Cellulose Synthesis in a Screw Reactor

Technology Audit and Production Reserves, 6(3(62), 15–20. doi: https://doi.org/10.15587/2706-5448.2021.244777, 2021
Number of pages: 6 Posted: 28 Feb 2022
Working Paper Series
National Technical University of Ukraine «Igor Sikorsky Kyiv Polytechnic Institute», National Technical University of Ukraine «Igor Sikorsky Kyiv Polytechnic Institute» and Independent
Downloads 29
8.

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 28
9.

Drug Repurposing Screen on Patient-Derived Organoids Identifies New Therapeutic Drug Combination Against KRAS Mutant Colon Cancer

Number of pages: 42 Posted: 17 Mar 2021
Working Paper Series
Utrecht University - Oncode Institute, Utrecht University - Oncode Institute, Utrecht University - Oncode Institute, affiliation not provided to SSRN, Utrecht University - Oncode Institute, Utrecht University - Oncode Institute, Foundation Hubrecht Organoid Technology (HUB), Netherlands Cancer Institute - Mouse Clinic for Cancer and Aging (MCCA), Netherlands Cancer Institute - Division of Pharmacology, Netherlands Cancer Institute - Mouse Clinic for Cancer and Aging (MCCA), University Medical Center (Utrecht) - Department of Medical Oncology, Foundation Hubrecht Organoid Technology (HUB), University Medical Center, Utrecht - Hubrecht Institute, Utrecht University - Oncode Institute, Utrecht University - Oncode Institute and Utrecht University - Oncode Institute
Downloads 24
10.

Cheminformatics Tools for Analyzing and Designing Optimized Small Molecule Collections and Libraries

Number of pages: 45 Posted: 30 May 2019
Working Paper Series
Harvard University - Department of Systems Biology, University of Cincinnati - Division of Biostatistics and Bioinformatics, Harvard University - Department of Systems Biology, Novartis Institutes for Biomedical Research, Novartis Institutes for Biomedical Research, University of Cincinnati - Division of Biostatistics and Bioinformatics, Dana-Farber Cancer Institute - Department of Cancer Biology, Dana-Farber/Harvard Cancer Center - Department of Cancer Biology, Novartis Institutes for Biomedical Research and Harvard University - Department of Systems Biology
Downloads 22
11.

Amino Acid Assisted Chemical Catalytic Computing Device

Science Direct Working Paper No S1574-0331(04)70002-8
Number of pages: 7 Posted: 02 Jun 2017 Last Revised: 09 Nov 2020
Working Paper Series
Hoffmann-La Roche, Inc.
Downloads 19
12.

From Skeptic to Believer: The Power of Models

Number of pages: 34 Posted: 27 Jul 2022
Working Paper Series
affiliation not provided to SSRN, affiliation not provided to SSRN and affiliation not provided to SSRN
Downloads 13
13.

On the Prebiotic Selection of Nucleotides Anomers: A Computational Study

Number of pages: 38 Posted: 01 Mar 2022
Working Paper Series
affiliation not provided to SSRN and Mount Saint Vincent University
Downloads 13
14.

How Chemistry Computes: Language Recognition by Non-Biochemical Chemical Automata

Number of pages: 60 Posted: 07 May 2019
Working Paper Series
Repsol Technology Center and Harvard University - Department of Earth and Planetary Sciences
Downloads 12
15.

Towards the Second Edition of the Book “QSAR-Mapping and SBGN-Mapping for Biological Samples (Lecture Course and Special Practicum)”

Number of pages: 13 Posted: 02 Oct 2019
Working Paper Series
Semenov Institute of Chemical Physics
Downloads 9
16.

Fast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures

Science Direct Working Paper No S1574-0331(04)70421-X
Number of pages: 21 Posted: 31 May 2017 Last Revised: 16 Dec 2017
Working Paper Series
University of Girona
Downloads 5
17.

Research on the Kerr-Newman Black Hole in M82 Confirms Black Hole and White Hole Juxtapose (Thermonuclear Binding)

Academia Letters, Article 3199 (2021)
Number of pages: 9 Posted: 28 Jul 2022
Accepted Paper Series
Universal Life Church
Downloads 5
18.

DL_F Notation - a chemical-sensitive, natural atom typing notation for molecular simulations and results analysis

Number of pages: 18 Posted: 08 Nov 2022
Working Paper Series
STFC Daresbury Laboratory
Downloads 4
19.

Molecular Interactions Associated with Coagulation of Organic Pollutants by 2S Albumin of Plant Proteins: A Computational Approach

Adeleke, V.T.; Madlala, N.E.; Adeniyi, A.A.; Lokhat, D. Molecular Interactions Associated with Coagulation of Organic Pollutants by 2S Albumin of Plant Proteins: A Computational Approach. Molecules 2022, 27, 1685. https://doi.org/10.3390/molecules27051685
Number of pages: 21 Posted: 24 Jul 2022
Working Paper Series
Mangosuthu University of Technology
Downloads 4
20.

Computer-aided experimental identification of new solvents for CO2 absorption

Number of pages: 10 Posted: 29 Nov 2022
Working Paper Series
TotalEnergies OneTech, Université de Strasbourg, Université de Strasbourg, TotalEnergies OneTech, Centre Thermodynamique des Procedes, Centre Thermodynamique des Procedes, Materials Design, Inc. and Materials Design, Inc.
Downloads 3
21.

Antifungal Evaluation and Docking Studies of Some Urea Tethered-1,2, 3-Triazoles

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 10 Feb 2020
Working Paper Series
Department of chemistry, Guru Jambheshwar university of science technology
22.

Artificial Intelligence in New Drug Discovery

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020
Working Paper Series
Institute of Post Graduate Medical Education and Research
23.

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
24.

Benzimidazo[1,2-A]quinoxaline Based Library Synthesis and NCI60 Screening to Identify New Heterocyclic Scaffolds Having Anticancer Activity

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 14 Feb 2020
Working Paper Series
Independent and Panjab University
25.

Binding Interactions of Je-2147 (Normal vs Methylated) to HIV-1 Protease: A Molecular Dynamics Simulation Study for Drug Design Strategy.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
BERHAMPUR UNIVERSITY, BERHAMPUR UNIVERSITY and Berhampur University
26.

Catechol Based Urease Inhibitors as Potential Candidates to Treat Helicobacter Pylori Infection: An In-Silico Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
CV Raman College of Engineering, Rajendra College, APS College, Sambalpur University and Gangadhar Meher University
27.

Characterization of Protein-Protein and Protein-Peptide Interactions: Implication for Biologics Design

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
Central University of South Bihar
28.

Computational Investigations on Reversal Effect of Acetogenins on Multidrug Resistance Mediated by ABCB1

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
PSG COLLEGE OF TECHNOLOGY, PSG COLLEGE OF TECHNOLOGY, PSG College of Technology and PSG College of Pharmacy
29.

Computational Screening and Validation of Suitable Natural Compounds Against Peripheral Metabolism of L-Dopa: An Alternative Approach Towards Treatment of Parkinson’s Disease

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
Odisha University of Agriculture and Technology - Department of Bioinformatics and Ravenshaw University - School of Life Sciences
30.

Computational Study Targeting β Amyloid Protein for the Design and Development of Alzheimer Drugs

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Faculty of Pharmacy, Dr.M.G.R Educational and Research Institute, Velappanchavadi, Chennai-600077. and Dr.N.Harikrishnan
31.

Conserved Glycoprotein Sequence Recognition for Modelling of Antiretroviral Drug Candidates

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
University of Rajasthan and University of Rajasthan
32.

Crystal Structures of Nucleoside Di Phosphate Kinase From Acinetobacter Baumannii and Pseudomonas Aeruginosa

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 14 Feb 2020
Working Paper Series
All India Institute of Medical Sciences (AIIMS), Independent, Independent, Independent and Independent
33.

Data Mining and Pathway Analysis of Drugs Using Different Tools in the Context of Rare Diseases

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Birla Institute of Technology, Mesra
34.

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.
35.

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
36.

Design and Development of Tetraoxane Conjugated Mannich Bases for Malaria-An In Silico Approach

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 30 Jan 2020
Working Paper Series
Amrita School Of Pharmacy and Amrita School of Pharmacy

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37.

Design of Focused Library of C-Di-GMP Analogues Based on 3-D Shape Similarity, Structural Diversity and Drug Likeness

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 06 Feb 2020
Working Paper Series
Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Ambernath Organics and Bombay College of Pharmacy
38.

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
39.

Design, Molecular Docking, ADME/T and Molecular Dynamics Simulation Studies of Huperzine A Analogues: Virtual Identification of NMDA Receptor Antagonists

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 30 Jan 2020
Working Paper Series
Independent
40.

Design, Synthesis and Molecular Docking Simulation of a New Series of Triheterocyclic Derivatives As Effective Inhibitors of Antibacterial Target Escherichia Coli FabH

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
affiliation not provided to SSRN, Mangalore University, Mangalore University and Mangalore University
41.

Design, Synthesis and Pharmacological Investigation of Novel 2-Phenazinamine Derivatives as a Mutant BCR-ABL (T315I) Inhibitor

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Rajarshi Shahu College of Pharmacy, Buldhana
42.

Designing Potent Inhibitors for Survivin Protein

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 13 Feb 2020
Working Paper Series
The Red-Green Research Centre, The Red-Green Research Centre, The Red-Green Research Centre, University of the Ryukyus - Department of Bioscience and Biotechnology and The Red-Green Research Centre
43.

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
44.

Discovery of Novel Small-Molecule Tyrosine Kinase Inhibitors of Egfr and Her-2 by Ligand Based Virtual Screening.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 07 Feb 2020
Working Paper Series
Acharya & BM Reddy College of Pharmacy, Acharya & BM Reddy College of Pharmacy and Acharya & BM Reddy College of Pharmacy
45.

Discovery of Prospective CDK4 Inhibitor Molecules Through Virtual Screening Augmented by Molecular Docking and In Vitro Studies

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 03 Feb 2020
Working Paper Series
Milad-E-Sherief Memorial Colllege and Milad-E-Sherief Memorial College
46.

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
47.

Evaluating the Role of Diverse Substitutions on Nitrogen-Containing Heterocyclic Scaffold Based on CADD and Biological Studies for Alzheimer’s Disease

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 19 Feb 2020
Working Paper Series
K. M. Kundnani College of Pharmacy, K. M. Kundnani College of Pharmacy and Prin K M kundnani College of Pharmacy
48.

Exploration of Phytocompounds as Potential Anti-Dengue Agents Against Denv Ns2b-Ns3 Protease: Structure-Based Virtual Screening and Md Simulation Studies.

Proceedings of International Conference on Drug Discovery (ICDD) 2020
Posted: 05 Feb 2020
Working Paper Series
BERHAMPUR UNIVERSITY, BERHAMPUR UNIVERSITY and Berhampur University
49.

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
50.

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