In Silico Approaches in Drug Design / / Osvaldo Santos-Filho.
This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are cruci...
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Place / Publishing House: | Basel : : MDPI - Multidisciplinary Digital Publishing Institute,, 2022. |
Year of Publication: | 2022 |
Language: | English |
Physical Description: | 1 online resource (754 pages) |
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Table of Contents:
- About the Editor
- Preface to "In Silico Approaches in Drug Design"
- Identification of Potential Allosteric Site Binders of Indoleamine 2,3-Dioxygenase 1 from Plants: A Virtual and Molecular Dynamics Investigation
- In Silico Approaches: A Way to Unveil Novel Therapeutic Drugs for Cervical Cancer Management
- Opportunities and Challenges for In Silico Drug Discovery at Delta Opioid Receptors
- Computational Investigations of Traditional Chinese Medicinal Compounds against the Omicron Variant of SARS-CoV-2 to Rescue the Host Immune System
- In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches
- QSAR, ADMET In Silico Pharmacokinetics, Molecular Docking and Molecular Dynamics Studies of Novel Bicyclo (Aryl Methyl) Benzamides as Potent GlyT1 Inhibitors for the Treatment of Schizophrenia
- Structural Elucidation of Rift Valley Fever Virus L Protein towards the Discovery of Its Potential Inhibitors
- Drug Design by Pharmacophore and Virtual Screening Approach
- Virtual Screening Based on Machine Learning Explores Mangrove Natural Products as KRASG12C Inhibitors
- Chromene Derivatives as Selective TERRA G-Quadruplex RNA Binders with Antiproliferative Properties
- Improved Database Filtering Technology Enables More Efficient Ab Initio Design of Potent Peptides against Ebola Viruses
- Toward the Identification of Natural Antiviral Drug Candidates against Merkel Cell Polyomavirus: Computational Drug Design Approaches
- Rethinking Protein Drug Design with Highly Accurate Structure Prediction of Anti-CRISPR Proteins
- Exploring the Prominent and Concealed Inhibitory Features for Cytoplasmic Isoforms of Hsp90 Using QSAR Analysis
- Drug Discovery of New Anti-Inflammatory Compounds by Targeting Cyclooxygenases
- Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease Mpro
- Evaluation of Docking Machine Learning and Molecular Dynamics Methodologies for DNA-Ligand Systems
- In Silico Design, Synthesis and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity
- A Review on Parallel Virtual Screening Softwares for High-Performance Computers
- Discovery of Small Molecules as Membrane-Bound Catechol-O-methyltransferase Inhibitors with Interest in Parkinson's Disease: Pharmacophore Modeling, Molecular Docking and In
- Vitro Experimental Validation Studies
- Unravelling the Interaction of Piperlongumine with the Nucleotide-Binding Domain of HSP70: A Spectroscopic and In Silico Study
- Plaquevent and Laurent Maveyraud Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis: A Crystallographic and Molecular Modelling Study
- A Deep-Learning Proteomic-Scale Approach for Drug Design
- De Novo Molecular Design of Caspase-6 Inhibitors by a GRU-Based Recurrent Neural Network Combined with a Transfer Learning Approach
- A Rational Design of -Helix-Shaped Peptides Employing the Hydrogen-Bond Surrogate Approach: A Modulation Strategy for Ras-RasGRF1 Interaction in Neuropsychiatric Disorders
- Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design
- [-15]In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from Variola virus
- Deep Modeling of Regulating Effects of Small Molecules on Longevity-Associated Genes
- High-Throughput Screening and Molecular Dynamics Simulation of Natural Product-like
- Compounds against Alzheimer's Disease through Multitarget Approach
- In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation
- Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors
- Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints
- Rational Design of Novel Inhibitors of -Glucosidase: An Application of Quantitative Structure Activity Relationship and Structure-Based Virtual Screening
- Marine-Derived Natural Products as ATP-Competitive mTOR Kinase Inhibitors for Cancer Therapeutics
- A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca2+ Channels.