Rational Drug Design

Conformational Properties of hIAPP22-29 (NFGAILSS) and Rational Drug Design.- Electronic and Electrostatic Approaches to the Development of Peptide-based Inhibitors of Amylin Aggregation.- In Silico Drug Design: Applications of non-peptide mimetics towards the immunotherapy of multiple sclerosis.-  Binding Moiety Mapping by Saturation Transfer Difference NMR.- Protein Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection.- Rational Drug Design using Integrative Structural Biology.- Enalos+Knime Nodes: New Cheminformatics Tools for Drug Discovery.- Bioguided Design of Trypanosomicidal Compounds: A Successful Strategy in Drug Discovery.- A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity.- Single Step Determination of Unlabelled Compound Kinetics Using a Competition Association Binding Method Employing Time-resolved FRET.- Dynamic Undocking: A Novel Method for Structure-based Drug Discovery.- The impact of Lipophilicity in Drug Discovery – Rapid Measurements by Means of Reversed Phase HPLC.- Exploring Polypharmacology in Drug Design.- Development of Nuclear Receptor Modulators.- In silico Screening of Compound Libraries using a Consensus of Orthogonal Methodologies.- Insights in Organometallic Synthesis of Various Adamantane Derivatives with Sigma Receptor (σR) Binding Affinity and Antiproliferative / Anticancer Activity.- Supervised Molecular Dynamics (SuMD) Approaches in Drug Design.- Lead Identification through the Synergistic Action of Biomolecular NMR and in Silico Methodologies.- The use of Dynamic Pharmacophore in Computer Aided Hit Discovery: A Case Study.- Rational Design of MAGL inhibitors.- Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the methyllysine Reader Protein Spindlin1.- Designing Natural Product Hybrids Bearing Triple Antiplatelet Profile and Enhanced Human Plasma Stability.- Pharmacophore Generation and 3D-QSAR Model Development using PHASE.-Design of Drugs by Filtering through ADMET, Physicochemical, and Ligand-Target Flexibility Properties.- Reactions in NMR tubes as Key Weapon in Rational Drug Design.- Application of Multiscale Simulations Tools on GPCRs. An Example with Angiotensin-II type 1 receptor.- Angiotensin II Type 1 Receptor Homology Models: A Comparison between In Silico and the Crystal Structures.