Search Result "molecular descriptors"


Research Article

QSPR Models to Predict Thermodynamic Properties of Cycloalkanes Using Molecular Descriptors and GA-MLR Method

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 1 Year: 2020 Page: 6-16
Author(s): Daryoush Joudaki,Fatemeh Shafiei

Research Article

MCDCalc: Markov Chain Molecular Descriptors Calculator for Medicinal Chemistry

Journal: Current Topics in Medicinal Chemistry
Volume: 20 Issue: 4 Year: 2020 Page: 305-317
Author(s): Paula Carracedo-Reboredo,Ramiro Corona,Mikel Martinez-Nunes,Carlos Fernandez-Lozano,Georgia Tsiliki,Haralambos Sarimveis,Eider Aranzamendi,Sonia Arrasate,Nuria Sotomayor,Esther Lete,Cristian Robert Munteanu,Humbert González-Díaz

Research Article

Application of Topological Descriptors in QSAR Modeling: Substituted Hydrazones Used As a Model System

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 3 Year: 2020 Page: 253-263
Author(s): Vesna Dimova,Mirjana S. Jankulovska

Review Article

The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 20 Issue: 1 Year: 2020 Page: 1389-1402
Author(s): Maja Zivkovic,Marko Zlatanovic,Nevena Zlatanovic,Mladjan Golubović,Aleksandar M. Veselinović

Review Article

Medicinal Chemistry Meets Electrochemistry: Redox Potential in the Role of Endpoint or Molecular Descriptor in QSAR/QSPR

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 20 Issue: 1 Year: 2020 Page: 1341-1356
Author(s): Karel Nesměrák

Research Article

Molecular Modeling Studies of Anti-Alzheimer Agents by QSAR, Molecular Docking and Molecular Dynamics Simulations Techniques

Journal: Medicinal Chemistry
Volume: 16 Issue: 7 Year: 2020 Page: 903-927
Author(s): Rahman Abdizadeh,Farzin Hadizadeh,Tooba Abdizadeh

Research Article

QSAR Analysis of Selected Antimicrobial Structures Belonging to Nitro-derivatives of Heterocyclic Compounds

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 2 Year: 2020 Page: 214-224
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Baczek

Review Article

VSPrep: A KNIME Workflow for the Preparation of Molecular Databases for Virtual Screening

Journal: Current Medicinal Chemistry
Volume: 27 Issue: 3 Year: 2020 Page: 6480-6494
Author(s): José-Manuel Gally,Stéphane Bourg,Jade Fogha,Quoc-Tuan Do,Samia Aci-Sèche,Pascal Bonnet

Research Article

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 2 Year: 2020 Page: 93-103
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

Research Article

Molecular Docking and QSAR Studies of Coumarin Derivatives as NMT Inhibitors: Simple Structural Features as Potential Modulators of Antifungal Activity

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 1 Year: 2020 Page: 1293-1308
Author(s): Sapna Jain Dabade,Dheeraj Mandloi,Amritlal Bajaj

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