Related references
Note: Only part of the references are listed.Martini 3 Coarse-Grained Force Field: Small Molecules
Riccardo Alessandri et al.
ADVANCED THEORY AND SIMULATIONS (2022)
Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery
Md Moinul et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2022)
Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations
Quynh Mai Thai et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2022)
Biosensing Detection of the SARS-CoV-2 D614G Mutation
Yang Zhang et al.
TRENDS IN GENETICS (2021)
Development of Computational Approaches with a Fragment-Based Drug Design Strategy: In Silico Hsp90 Inhibitors Discovery
Roberto Leon et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)
Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein
Lily Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19
Arun Bahadur Gurung et al.
BIOMED RESEARCH INTERNATIONAL (2021)
A review on machine learning approaches and trends in drug discovery
Paula Carracedo-Reboredo et al.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2021)
Ligand-based pharmacophore modeling, virtual screening and biological evaluation to identify novel TGR5 agonists
Shizhen Zhao et al.
RSC ADVANCES (2021)
Big Data and Artificial Intelligence Modeling for Drug Discovery
Hao Zhu
ANNUAL REVIEW OF PHARMACOLOGY AND TOXICOLOGY, VOL 60 (2020)
A Deep Learning Approach to Antibiotic Discovery
Jonathan M. Stokes et al.
CELL (2020)
Exploring chemical space using natural language processing methodologies for drug discovery
Hakime Ozturk et al.
DRUG DISCOVERY TODAY (2020)
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
Chuan Tian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Multiobjective de novo drug design with recurrent neural networks and nondominated sorting
Jacob Yasonik
JOURNAL OF CHEMINFORMATICS (2020)
Artificial intelligence in drug discovery and development
Debleena Paul et al.
DRUG DISCOVERY TODAY (2020)
Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors
Xuanyi Li et al.
JOURNAL OF CHEMINFORMATICS (2020)
Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model
Bo Ram Beck et al.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2020)
Compound-protein interaction prediction with end-to-end learning of neural networks for graphs and sequences
Masashi Tsubaki et al.
BIOINFORMATICS (2019)
Homology modeling in drug discovery: Overview, current applications, and future perspectives
Muhammed Tilahun Muhammed et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2019)
Machine Learning in Drug Discovery
Guenter Klambauer et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Development and Testing of the OPLS-AA/M Force Field for RNA
Michael J. Robertson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Artificial intelligence in medicine: What is it doing for us today?
Aliza Becker
HEALTH POLICY AND TECHNOLOGY (2019)
A Structure-Based Drug Discovery Paradigm
Maria Batool et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)
A Markov decision process for modeling adverse drug reactions in medication treatment of type 2 diabetes
Maryam Eghbali-Zarch et al.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART H-JOURNAL OF ENGINEERING IN MEDICINE (2019)
Ginkgolic Acid is a Multi-Target Inhibitor of Key Enzymes in Pro-Inflammatory Lipid Mediator Biosynthesis
Jana Gerstmeieri et al.
FRONTIERS IN PHARMACOLOGY (2019)
Lipid Head Group Parameterization for GROMOS 54A8: A Consistent Approach with Protein Force Field Description
Irene Marzuoli et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Artificial intelligence in drug development: present status and future prospects
Kit-Kay Mak et al.
DRUG DISCOVERY TODAY (2019)
Ligand based virtual screening using SVM on GPU
P. B. Jayaraj et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2019)
Advances and Perspectives in Applying Deep Learning for Drug Design and Discovery
Celio F. Lipinski et al.
FRONTIERS IN ROBOTICS AND AI (2019)
Automating drug discovery
Gisbert Schneider
NATURE REVIEWS DRUG DISCOVERY (2018)
Predictive Model of Linear Antimicrobial Peptides Active against Gram-Negative Bacteria
Boris Vishnepolsky et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Discovery of indoleamine 2,3-dioxygenase inhibitors using machine learning based virtual screening
Hongao Zhang et al.
MEDCHEMCOMM (2018)
Neuroprotective Drug for Nerve Trauma Revealed Using Artificial Intelligence
David Romeo-Guitart et al.
SCIENTIFIC REPORTS (2018)
DDR: efficient computational method to predict drug-target interactions using graph mining and machine learning approaches
Rawan S. Olayan et al.
BIOINFORMATICS (2018)
Computer-aided drug design at Boehringer Ingelheim
Ingo Muegge et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
Prediction of hERG Liability - Using SVM Classification, Bootstrapping and Jackknifing
Hongmao Sun et al.
MOLECULAR INFORMATICS (2017)
POVME 3.0: Software for Mapping Binding Pocket Flexibility
Jeffrey R. Wagner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Identification and characterization of ErbB4 kinase inhibitors for effective breast cancer therapy
Ankita Sahu et al.
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION (2017)
Drug Design and Discovery: Principles and Applications
Shu-Feng Zhou et al.
MOLECULES (2017)
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
Leela S. Dodda et al.
NUCLEIC ACIDS RESEARCH (2017)
TRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets
Antonia Stank et al.
NUCLEIC ACIDS RESEARCH (2017)
Ambrisentan: a review of its use in pulmonary arterial hypertension
Belinda N. Rivera-Lebron et al.
THERAPEUTIC ADVANCES IN RESPIRATORY DISEASE (2017)
NSiteMatch: Prediction of Binding Sites of Nucleotides by Identifying the Structure Similarity of Local Surface Patches
Jie Sun et al.
COMPUTATIONAL AND MATHEMATICAL METHODS IN MEDICINE (2017)
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
Lu Zhang et al.
DRUG DISCOVERY TODAY (2017)
QSAR studies of the bioactivity of hepatitis C virus (HCV) NS3/4A protease inhibitors by multiple linear regression (MLR) and support vector machine (SVM)
Zijian Qin et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2017)
An overview of molecular dynamics simulations of oxidized lipid systems, with a comparison of ELBA and MARTINI force fields for coarse grained lipid simulations
P. Siani et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2016)
Assessing the Current State of Amber Force Field Modifications for DNA
Rodrigo Galindo-Murillo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Identification of potential ACAT-2 selective inhibitors using pharmacophore, SVM and SVR from Chinese herbs
Lian-sheng Qiao et al.
MOLECULAR DIVERSITY (2016)
Flurbiprofen-antioxidant mutual prodrugs as safer nonsteroidal anti-inflammatory drugs: synthesis, pharmacological investigation, and computational molecular modeling
Zaman Ashraf et al.
DRUG DESIGN DEVELOPMENT AND THERAPY (2016)
QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays
Stephen J. Capuzzi et al.
FRONTIERS IN ENVIRONMENTAL SCIENCE (2016)
Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods
Yu Wei et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)
Preclinical discovery and development of maraviroc for the treatment of HIV
Nevena Veljkovic et al.
EXPERT OPINION ON DRUG DISCOVERY (2015)
Structure-based design of a streptavidin mutant specific for an artificial biotin analogue
Tatsuya Kawato et al.
JOURNAL OF BIOCHEMISTRY (2015)
Classification of Current Scoring Functions
Jie Liu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Improved Force Field Parameters Lead to a Better Description of RNA Structure
Christina Bergonzo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Martini Coarse-Grained Force Field: Extension to DNA
Jaakko J. Uusitalo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Discovery of a Cyclic Boronic Acid β-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases
Scott J. Hecker et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Structure based virtual screening to identify selective phosphodiesterase 4B inhibitors
Rahul P. Gangwal et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)
Are coarse-grained models apt to detect protein thermal stability? The case of OPEP force field
Maria Kalimeri et al.
JOURNAL OF NON-CRYSTALLINE SOLIDS (2015)
QSAR study of VEGFR-2 inhibitors by using genetic algorithm-multiple linear regressions (GA-MLR) and genetic algorithm-support vector machine (GA-SVM): a comparative approach
Mehdi Nekoei et al.
MEDICINAL CHEMISTRY RESEARCH (2015)
The Phyre2 web portal for protein modeling, prediction and analysis
Lawrence A. Kelley et al.
NATURE PROTOCOLS (2015)
Deep learning in neural networks: An overview
Juergen Schmidhuber
NEURAL NETWORKS (2015)
Epock: rapid analysis of protein pocket dynamics
Benoist Laurent et al.
BIOINFORMATICS (2015)
The First Approved Agent in the Glitazar's Class: Saroglitazar
Ritesh Agrawal
CURRENT DRUG TARGETS (2014)
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
Evanthia Lionta et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2014)
Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration
Arkadiusz Maciejewski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
iAMP-2L: A two-level multi-label classifier for identifying antimicrobial peptides and their functional types
Xuan Xiao et al.
ANALYTICAL BIOCHEMISTRY (2013)
Virtual Screening Strategies in Drug Discovery: A Critical Review
A. Lavecchia et al.
CURRENT MEDICINAL CHEMISTRY (2013)
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
Alessandro Lusci et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
PaLaCe: A Coarse-Grain Protein Model for Studying Mechanical Properties
Marco Pasi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Depth: a web server to compute depth, cavity sizes, detect potential small-molecule ligand-binding cavities and predict the pKa of ionizable residues in proteins
Kuan Pern Tan et al.
NUCLEIC ACIDS RESEARCH (2013)
LISE: a server using ligand-interacting and site-enriched protein triangles for prediction of ligand-binding sites
Zhong-Ru Xie et al.
NUCLEIC ACIDS RESEARCH (2013)
Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening
Hwangseo Park et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2012)
Structure and Ligand Based Drug Design Strategies in the Development of Novel 5-LOX Inhibitors
Polamarasetty Aparoy et al.
CURRENT MEDICINAL CHEMISTRY (2012)
Machine Learning Techniques and Drug Design
J. C. Gertrudes et al.
CURRENT MEDICINAL CHEMISTRY (2012)
Homology Modeling a Fast Tool for Drug Discovery: Current Perspectives
V. K. Vyas et al.
INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES (2012)
Ligand-Based Virtual Screening Approach Using a New Scoring Function
Adel Hamza et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Optimization of the CHARMM Additive Force Field for DNA: Improved Treatment of the BI/BII Conformational Equilibrium
Katarina Hart et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
GROMOS 53A6GLYC, an Improved GROMOS Force Field for Hexopyranose-Based Carbohydrates
Laercio Pol-Fachin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
FRED and HYBRID docking performance on standardized datasets
Mark McGann
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Structure-based drug discovery of carbonic anhydrase inhibitors
Claudiu T. Supuran
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2012)
Template-based protein structure modeling using the RaptorX web server
Morten Kaellberg et al.
NATURE PROTOCOLS (2012)
Ab initio protein structure assembly using continuous structure fragments and optimized knowledge-based force field
Dong Xu et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2012)
Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor
Steven Harper et al.
ACS MEDICINAL CHEMISTRY LETTERS (2012)
MSPocket: an orientation-independent algorithm for the detection of ligand binding pockets
Hongbo Zhu et al.
BIOINFORMATICS (2011)
The rise, fall and reinvention of combinatorial chemistry
Thomas Kodadek
CHEMICAL COMMUNICATIONS (2011)
Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach
Chayan Acharya et al.
CURRENT COMPUTER-AIDED DRUG DESIGN (2011)
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
Tingjun Hou et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles
Marie Zgarbova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Impact of 2′-Hydroxyl Sampling on the Conformational Properties of RNA: Update of the CHARMM All-Atom Additive Force Field for RNA
Elizabeth J. Denning et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Computer-aided drug design platform using PyMOL
Markus A. Lill et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2011)
Structure Based Drug Design of Crizotinib (PF-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (c-MET) Kinase and Anaplastic Lymphoma Kinase (ALK)
J. Jean Cui et al.
JOURNAL OF MEDICINAL CHEMISTRY (2011)
How Does a Drug Molecule Find Its Target Binding Site?
Yibing Shan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
The discovery and development of rivaroxaban, an oral, direct factor Xa inhibitor
Elisabeth Perzborn et al.
NATURE REVIEWS DRUG DISCOVERY (2011)
A multiple-template approach to protein threading
Jian Peng et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2011)
RaptorX: Exploiting structure information for protein alignment by statistical inference
Jian Peng et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2011)
From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ
Matthias Rupp et al.
CHEMMEDCHEM (2010)
Pharmacophore Based Drug Design Approach as a Practical Process in Drug Discovery
Qingzhi Gao et al.
CURRENT COMPUTER-AIDED DRUG DESIGN (2010)
Advances and Challenges in Protein-Ligand Docking
Sheng-You Huang et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2010)
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
Hanna Geppert et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Coarse-Grained Model of Collagen Molecules Using an Extended MARTINI Force Field
Alfonso Gautieri et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
DescFold: A web server for protein fold recognition
Ren-Xiang Yan et al.
BMC BIOINFORMATICS (2009)
ROSETTALIGAND Docking with Full Ligand and Receptor Flexibility
Ian W. Davis et al.
JOURNAL OF MOLECULAR BIOLOGY (2009)
Protein structure prediction on the Web: a case study using the Phyre server
Lawrence A. Kelley et al.
NATURE PROTOCOLS (2009)
The history of antiretrovirals: key discoveries over the past 25 years
Erik De Clercq
REVIEWS IN MEDICAL VIROLOGY (2009)
Challenges in modern drug discovery: A case study of boceprevir, an HCV protease inhibitor for the treatment of hepatitis C virus infection
F. George Njoroge et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
I-TASSER server for protein 3D structure prediction
Yang Zhang
BMC BIOINFORMATICS (2008)
Accelerating molecular dynamics simulations using Graphics Processing Units with CUDA
Weiguo Liu et al.
COMPUTER PHYSICS COMMUNICATIONS (2008)
Flexible ligand docking to multiple receptor conformations: a practical alternative
Maxim Totrov et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2008)
Efavirenz - Still first-line king?
Brookie M. Best et al.
EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2008)
Target Flexibility: An Emerging Consideration in Drug Discovery and Design
Pietro Cozzini et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
MUSTER: Improving protein sequence profile-profile alignments by using multiple sources of structure information
Sitao Wu et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)
GLYCAM06: A generalizable Biomolecular force field. Carbohydrates
Karl N. Kirschner et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Darunavir, a conceptually new HIV-1 protease inhibitor for the treatment of drug-resistant HIV
Arun K. Ghosh et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2007)
Structure-based drug design and the discovery of Aliskiren (Tekturna®):: Perseverance and creativity to overcome a R&D pipeline challenge
Nissim Claude Cohen
CHEMICAL BIOLOGY & DRUG DESIGN (2007)
Solid-state NMR spectroscopy as a tool for drug design: from membrane-embedded targets to amyloid fibrils
D. A. Middleton
BIOCHEMICAL SOCIETY TRANSACTIONS (2007)
An update on non-peptide angiotensin receptor antagonists and related RAAS modulators
G. K. Aulakh et al.
LIFE SCIENCES (2007)
eHiTS: A new fast, exhaustive flexible ligand docking system
Zsolt Zsoldos et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2007)
EADock: Docking of small molecules into protein active sites with a multiobjective evolutionary optimization
Aurelien Grosdidier et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2007)
Current development on HIV-1 protease inhibitors
Ornjira Aruksakunwong et al.
CURRENT COMPUTER-AIDED DRUG DESIGN (2007)
BALLView: a tool for research and education in molecular modeling
A Moll et al.
BIOINFORMATICS (2006)
Physics-based scoring of protein-ligand complexes: Enrichment of known inhibitors in large-scale virtual screening
N Huang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
The HHpred interactive server for protein homology detection and structure prediction
J Söding et al.
NUCLEIC ACIDS RESEARCH (2005)
Validation of the 53A6 GROMOS force field
C Oostenbrink et al.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2005)
Pocketome via comprehensive identification and classification of ligand binding envelopes
JH An et al.
MOLECULAR & CELLULAR PROTEOMICS (2005)
Side-chain flexibility in protein-ligand binding: The minimal rotation hypothesis
MI Zavodszky et al.
PROTEIN SCIENCE (2005)
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
The many roles of computation in drug discovery
WL Jorgensen
SCIENCE (2004)
Integrating virtual screening in lead discovery
TI Oprea et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2004)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Soft docking and multiple receptor conformations in virtual screening
AM Ferrari et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
UCSF chimera - A visualization system for exploratory research and analysis
EF Pettersen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Detailed analysis of grid-based molecular docking: A case study of CDOCKER - A CHARMm-based MD docking algorithm
GS Wu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Self-organizing neural networks for pharmacophore mapping
J Polanski
ADVANCED DRUG DELIVERY REVIEWS (2003)
Implications of protein flexibility for drug discovery
SJ Teague
NATURE REVIEWS DRUG DISCOVERY (2003)
SWISS-MODEL: an automated protein homology-modeling server
T Schwede et al.
NUCLEIC ACIDS RESEARCH (2003)
A fully integrated protein crystallization platform for small-molecule drug discovery
D Hosfield et al.
JOURNAL OF STRUCTURAL BIOLOGY (2003)
Ligand-induced conformational changes: Improved predictions of ligand binding conformations and affinities
TM Frimurer et al.
BIOPHYSICAL JOURNAL (2003)
Surflex: Fully automatic flexible molecular docking using a molecular similarity-based search engine
AN Jain
JOURNAL OF MEDICINAL CHEMISTRY (2003)
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
CM Venkatachalam et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2003)
Conformational flexibility models for the receptor in structure based drug design
ML Teodoro et al.
CURRENT PHARMACEUTICAL DESIGN (2003)
An improved OPLS-AA force field for carbohydrates
D Kony et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Bayesian neural networks for aroma classification
J Klocker et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Structure-based virtual screening: an overview
PD Lyne
DRUG DISCOVERY TODAY (2002)
Protein flexibility is an important component of structure-based drug discovery
HA Carlson
CURRENT PHARMACEUTICAL DESIGN (2002)
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
F Osterberg et al.
PROTEINS-STRUCTURE FUNCTION AND GENETICS (2002)
EUDOC: A computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases
YP Pang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
TJA Ewing et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2001)
Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase
AW White et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)
Structural mechanism for STI-571 inhibition of Abelson tyrosine kinase
T Schindler et al.
SCIENCE (2000)
Discovery and development of GS 4104 (oseltamivir): An orally active influenza neuraminidase inhibitor
W Lew et al.
CURRENT MEDICINAL CHEMISTRY (2000)
Share Paper
