In Silico Approaches in Drug Design / / Osvaldo Santos-Filho.

• VerfasserIn: Santos-Filho, Osvaldo,
• Place / Publishing House: Basel : : MDPI - Multidisciplinary Digital Publishing Institute,, 2022.
• Year of Publication: 2022
• Language: English
• Physical Description: 1 online resource (754 pages)

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...

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.