Search Result "SMILES strings"
DL-SMILES#: A Novel Encoding Scheme for Predicting CompoundProtein Affinity Using Deep Learning
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 25 Issue: 4 Year: 2022 Page: 642-650
Author(s): Shudong Wang,Jiali Liu,Yijun Gao,Dayan Liu,Qingyu Tian,Jinfu Zhu
SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes
Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 11 Issue: 1 Year: 2011 Page: 974-982
Author(s): Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
Journal: Current Pharmaceutical Design
Volume: 12 Issue: 1 Year: 2006 Page: 2111-2120
Author(s): Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha, Egon L. Willighagen
Processing of Small Molecule Databases for Automated Docking
Journal: Medicinal Chemistry
Volume: 3 Issue: 1 Year: 2007 Page: 107-113
Author(s): Maxwell D. Cummings, Alan C. Maxwell, Renee L. DesJarlais
PyComp: A Versatile Tool for Efficient Data Extraction, Conversion, andManagement in High-throughput Virtual Drug Screening
Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 0 Year: 2024 Page: 1-8
Author(s): Mohammad Keyvanloo Shahrestanaki
Hybrid Imidazole-Pyridine Derivatives: An Approach to Novel Anticancer DNA Intercalators
Journal: Current Medicinal Chemistry
Volume: 27 Issue: 1 Year: 2020 Page: 154-169
Author(s): Claudiu N. Lungu,Bogdan Ionel Bratanovici,Maria Mirabela Grigore,Vasilichia Antoci,Ionel I. Mangalagiu
Five Years of the KNIME Vernalis Cheminformatics Community Contribution
Journal: Current Medicinal Chemistry
Volume: 27 Issue: 38 Year: 2020 Page: 6495-6522
Author(s): Stephen D. Roughley
Network Pharmacology and In vitro Experimental Verification to Explore theMechanism of Chaiqin Qingning Capsule in the Treatment of Pain
Journal: Current Pharmaceutical Design
Volume: 30 Issue: 4 Year: 2024 Page: 278-294
Author(s):
Structure Based Drug Design for HIV Protease: From Molecular Modeling to Cheminformatics
Journal: Current Topics in Medicinal Chemistry
Volume: 7 Issue: 1 Year: 2007 Page: 1030-1038
Author(s): Patra Volarath, Robert W. Harrison, Irene T. Weber