相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Machine-learning scoring functions for structure-based virtual screening
Li Hongjian et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results
Andre Fischer et al.
JOURNAL OF MEDICINAL CHEMISTRY (2021)
Progress in Free Energy Perturbation: Options for Evolving Fragments
Lorena Zara et al.
Drug Discovery Today: Technologies (2021)
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Jerome Eberhardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Defining and Exploring Chemical Spaces
Connor W. Coley
TRENDS IN CHEMISTRY (2021)
Machine-learning scoring functions for structure-based drug lead optimization
Hongjian Li et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Comparative Assessment of Scoring Functions: The CASF-2016 Update
Minyi Su et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Practical application of ligand efficiency metrics in lead optimisation
James S. Scott et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2018)
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark
Thomas Gaillard
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Lipophilic Efficiency as an Important Metric in Drug Design
Ted W. Johnson et al.
JOURNAL OF MEDICINAL CHEMISTRY (2018)
A Research Agenda for Extending Agile Practices In Software Development and Additional Task Domains
Fred Niederman et al.
PROJECT MANAGEMENT JOURNAL (2018)
Improving Scoring-Docking-Screening Powers of Protein-Ligand Scoring Functions using Random Forest
Cheng Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective
Maria Maddalena Cavalluzzi et al.
EXPERT OPINION ON DRUG DISCOVERY (2017)
In silico ADME-Tox modeling: progress and prospects
Saeed Alqahtani
EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2017)
Group Additivity in Ligand Binding Affinity: An Alternative Approach to Ligand Efficiency
Charles H. Reynolds et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Interpretation of Quantitative Structure Activity Relationship Models: Past, Present, and Future
Pavel Polishchuk
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis
Alvin W. Hung et al.
CHEMMEDCHEM (2016)
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
Elena S. Salmina et al.
MOLECULES (2016)
Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening
Rodrigo Quiroga et al.
PLOS ONE (2016)
Role of computer-aided drug design in modern drug discovery
Stephani Joy Y. Macalino et al.
ARCHIVES OF PHARMACAL RESEARCH (2015)
Accurate Binding Free Energy Predictions in Fragment Optimization
Thomas B. Steinbrecher et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets
Hongjian Li et al.
MOLECULAR INFORMATICS (2015)
Beware of Machine Learning-Based Scoring Functions-On the Danger of Developing Black Boxes
Joffrey Gabel et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry
Dagmar Stumpfe et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
The role of ligand efficiency metrics in drug discovery
Andrew L. Hopkins et al.
NATURE REVIEWS DRUG DISCOVERY (2014)
Universal Approach for Structural Interpretation of QSAR/QSPR Models
Pavel G. Polishchuk et al.
MOLECULAR INFORMATICS (2013)
Toward in silico structure-based ADMET prediction in drug discovery
Gautier Moroy et al.
DRUG DISCOVERY TODAY (2012)
Structure-based drug design to augment hit discovery
Subha Kalyaanamoorthy et al.
DRUG DISCOVERY TODAY (2011)
Open Babel: An open chemical toolbox
Noel M. O'Boyle et al.
JOURNAL OF CHEMINFORMATICS (2011)
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
Pedro J. Ballester et al.
BIOINFORMATICS (2010)
Predictions of the ADMET Properties of Candidate Drug Molecules Utilizing Different QSAR/QSPR Modelling Approaches
Mahmud Tareq Hassan Khan
CURRENT DRUG METABOLISM (2010)
Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
Oleg Trott et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Best Practices for QSAR Model Development, Validation, and Exploitation
Alexander Tropsha
MOLECULAR INFORMATICS (2010)
Application of Fragment Growing and Fragment Linking to the Discovery of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase
Alvin W. Hung et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of Log P Methods on More Than 96,000 Compounds
Raimund Mannhold et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2009)
The rise of fragment-based drug discovery
Christopher W. Murray et al.
NATURE CHEMISTRY (2009)
Group-Based QSAR (G-QSAR): Mitigating Interpretation Challenges in QSAR
Subhash Ajmani et al.
QSAR & COMBINATORIAL SCIENCE (2009)
Group efficiency: A guideline for hits-to-leads chemistry
Marcel L. Verdonk et al.
CHEMMEDCHEM (2008)
Using molecular fingerprint as Descriptors in the QSPR study of lipophilicity
Ruifeng Liu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Recent developments in fragment-based drug discovery
Miles Congreve et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
Semi-empirical topological index:: Development of QSPR/QSRR and optimization for alkylbenzenes
Ledilege Cucco Porto et al.
TALANTA (2008)
Identification of inhibitors of protein kinase B using fragment-based lead discovery
Gordon Saxty et al.
JOURNAL OF MEDICINAL CHEMISTRY (2007)
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point
JC Dearden
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY (2003)
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
CW Murray et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
分享论文
