In Silico Strategies in Tuberculosis Drug Discovery

PrankWeb: a web server for ligand binding site prediction and visualization

(2019) Lukas Jendele et al.   NUCLEIC ACIDS RESEARCH

CoMFA, CoMSIA, Topomer CoMFA, HQSAR, molecular docking and molecular dynamics simulations study of triazine morpholino derivatives as mTOR inhibitors for the treatment of breast cancer

(2019) Dhara M. Chhatbar et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

I-TASSER gateway: A protein structure and function prediction server powered by XSEDE

(2019) Wei Zheng et al.   Future Generation Computer Systems-The International Journal of eScience

Correction to “admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties”

(2019) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Discovery and development of novel salicylate synthase (MbtI) furanic inhibitors as antitubercular agents

(2018) Laurent R. Chiarelli et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13

(2018) Jorddy N. Cruz et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A Completely Reimplemented MPI Bioinformatics Toolkit with a New HHpred Server at its Core

(2018) Lukas Zimmermann et al.   JOURNAL OF MOLECULAR BIOLOGY

Consensus scoring model for the molecular docking study of mTOR kinase inhibitor

(2018) Dong-Dong Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

In silico design of Mycobacterium tuberculosis epitope ensemble vaccines

(2018) Preksha Shah et al.   MOLECULAR IMMUNOLOGY

New Chromane-Based Derivatives as Inhibitors of Mycobacterium tuberculosis Salicylate Synthase (MbtI): Preliminary Biological Evaluation and Molecular Modeling Studies

(2018) Elena Pini et al.   MOLECULES

CASTp 3.0: computed atlas of surface topography of proteins

(2018) Wei Tian et al.   NUCLEIC ACIDS RESEARCH

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

Untargeted metabolomics reveals a new mode of action of pretomanid (PA-824)

(2018) Rafael Baptista et al.   Scientific Reports

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

(2018) Hongbin Yang et al.   BIOINFORMATICS

High-performance medicine: the convergence of human and artificial intelligence

(2018) Eric J. Topol   NATURE MEDICINE

The BioGRID interaction database: 2019 update

(2018) Rose Oughtred et al.   NUCLEIC ACIDS RESEARCH

MetaTox - Web Application for Generation of Metabolic Pathways and Toxicity Estimation

(2018) Anastasiya Rudik et al.   Journal of Bioinformatics and Computational Biology

Alcohol consumption as a risk factor for tuberculosis: meta-analyses and burden of disease

(2017) Sameer Imtiaz et al.   EUROPEAN RESPIRATORY JOURNAL

PatchSearch: A Fast Computational Method for Off-Target Detection

(2017) Inès Rasolohery et al.   Journal of Chemical Information and Modeling

MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics’ Metabolites

(2017) Anastasia V. Rudik et al.   Journal of Chemical Information and Modeling

Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

(2017) Spencer S. Ericksen et al.   Journal of Chemical Information and Modeling

The TB Portals: an Open-Access, Web-Based Platform for Global Drug-Resistant-Tuberculosis Data Sharing and Analysis

(2017) Alex Rosenthal et al.   JOURNAL OF CLINICAL MICROBIOLOGY

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach

(2017) Polo C.-H. Lam et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics

(2017) Zeynab Fakhar et al.   Molecular BioSystems

PDBsum: Structural summaries of PDB entries

(2017) Roman A. Laskowski et al.   PROTEIN SCIENCE

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

(2017) Sandra Rabi et al.   STRUCTURAL CHEMISTRY

Antitubercular Nitroimidazoles Revisited: Synthesis and Activity of the Authentic 3-Nitro Isomer of Pretomanid

(2017) Andrew M. Thompson et al.   ACS Medicinal Chemistry Letters

In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7,8-diaminopelargonic acid synthase (Mtb BioA)

(2017) Junie Billones et al.   Drug Design Development and Therapy

ChemSAR: an online pipelining platform for molecular SAR modeling

(2017) Jie Dong et al.   Journal of Cheminformatics

Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY

(2017) Jade Shi et al.   Scientific Reports

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

The drug binding sites and transport mechanism of the RND pumps from Mycobacterium tuberculosis: Insights from molecular dynamics simulations

(2016) Padmani Sandhu et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

A Second, Druggable Binding Site in UDP-Galactopyranose Mutase fromMycobacterium tuberculosis?

(2016) Yun Shi et al.   CHEMBIOCHEM

Official American Thoracic Society/Centers for Disease Control and Prevention/Infectious Diseases Society of America Clinical Practice Guidelines: Treatment of Drug-Susceptible Tuberculosis

(2016) Payam Nahid et al.   CLINICAL INFECTIOUS DISEASES

Computer Aided Drug Design: Success and Limitations

(2016) Mohammad Hassan Baig et al.   CURRENT PHARMACEUTICAL DESIGN

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening

(2016) Vincent Zoete et al.   Journal of Chemical Information and Modeling

Picosecond to Millisecond Structural Dynamics in Human Ubiquitin

(2016) Kresten Lindorff-Larsen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tuberculosis

(2016) Keertan Dheda et al.   LANCET

Exploring the possible binding mode of trisubstituted benzimidazoles analogues in silico for novel drug designtargeting Mtb FtsZ

(2016) Ding Li et al.   MEDICINAL CHEMISTRY RESEARCH

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Toward antituberculosis drugs: in silico screening of synthetic compounds against Mycobacterium tuberculosis L,D-transpeptidase 2

(2016) Junie Billones et al.   Drug Design Development and Therapy

Tuberculosis

(2016) Madhukar Pai et al.   Nature Reviews Disease Primers

VirtualToxLab™ - In silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report

(2016) Angelo Vedani   ALTEX-Alternatives to Animal Experimentation

Role of computer-aided drug design in modern drug discovery

(2015) Stephani Joy Y. Macalino et al.   ARCHIVES OF PHARMACAL RESEARCH

Beating the Millisecond Barrier in Molecular Dynamics Simulations

(2015) Frank Noé   BIOPHYSICAL JOURNAL

Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations

(2015) Ramu Anandakrishnan et al.   BIOPHYSICAL JOURNAL

Management of latentMycobacterium tuberculosisinfection: WHO guidelines for low tuberculosis burden countries

(2015) Haileyesus Getahun et al.   EUROPEAN RESPIRATORY JOURNAL

Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells ofM. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies

(2015) Auradee Punkvang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

HybridDock: A Hybrid Protein–Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches

(2015) Sheng-You Huang et al.   Journal of Chemical Information and Modeling

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets

(2015) Weijun Xu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

The I-TASSER Suite: protein structure and function prediction

(2015) Jianyi Yang et al.   NATURE METHODS

Treatment of Tuberculosis

(2015) C. Robert Horsburgh et al.   NEW ENGLAND JOURNAL OF MEDICINE

Latent Mycobacterium tuberculosis Infection

(2015) Haileyesus Getahun et al.   NEW ENGLAND JOURNAL OF MEDICINE

PSORTdb: expanding the bacteria and archaea protein subcellular localization database to better reflect diversity in cell envelope structures

(2015) Michael A. Peabody et al.   NUCLEIC ACIDS RESEARCH

I-TASSER server: new development for protein structure and function predictions

(2015) Jianyi Yang et al.   NUCLEIC ACIDS RESEARCH

PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins

(2015) Hiba Abi Hussein et al.   NUCLEIC ACIDS RESEARCH

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Keep on Moving: Discovering and Perturbing the Conformational Dynamics of Enzymes

(2014) Gira Bhabha et al.   ACCOUNTS OF CHEMICAL RESEARCH

3D-QSAR Approaches in Drug Design: Perspectives to Generate Reliable CoMFA Models

(2014) Cleber Melo-Filho et al.   Current Computer-Aided Drug Design

Delamanid: First Global Approval

(2014) Nicola J. Ryan et al.   DRUGS

Smoking adversely affects treatment response, outcome and relapse in tuberculosis

(2014) Chi C. Leung et al.   EUROPEAN RESPIRATORY JOURNAL

Homology modeling: an important tool for the drug discovery

(2014) Tanos Celmar Costa França   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Global control of tuberculosis: from extensively drug-resistant to untreatable tuberculosis

(2014) Keertan Dheda et al.   Lancet Respiratory Medicine

The holistic integration of virtual screening in drug discovery

(2013) Yusuf Tanrikulu et al.   DRUG DISCOVERY TODAY

3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase fromMycobacterium tuberculosisand design of not yet synthesized new molecules

(2013) Shalini Singh et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents

(2013) Carolina G. Oliveira et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Implications of Binding Mode and Active Site Flexibility for Inhibitor Potency against the Salicylate Synthase from Mycobacterium tuberculosis

(2012) Gamma Chi et al.   BIOCHEMISTRY

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

(2012) A. Volkamer et al.   BIOINFORMATICS

Discovery of Schaeffer’s Acid Analogues as Lead Structures ofMycobacterium tuberculosisType II Dehydroquinase Using a Rational Drug Design Approach

(2012) Marco F. Schmidt et al.   ChemMedChem

Accounting for Induced-Fit Effects in Docking: What is Possible and What is Not?

(2012) Christoph A. Sotriffer   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Towards a new tuberculosis drug: pyridomycin - nature's isoniazid

(2012) Ruben C. Hartkoorn et al.   EMBO Molecular Medicine

Molecular Modeling ofMycobacterium TuberculosisdUTpase: Docking and Catalytic Mechanism Studies

(2012) Teodorico C. Ramalho et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

Extending the Activity Cliff Concept: Structural Categorization of Activity Cliffs and Systematic Identification of Different Types of Cliffs in the ChEMBL Database

(2012) Ye Hu et al.   Journal of Chemical Information and Modeling

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening

(2012) Guoping Hu et al.   Journal of Chemical Information and Modeling

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Surflex-Dock: Docking benchmarks and real-world application

(2012) Russell Spitzer et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure

(2012) D. R. Koes et al.   NUCLEIC ACIDS RESEARCH

VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products

(2012) Angelo Vedani et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia

(2012) Olga Tcheremenskaia et al.   Journal of Biomedical Semantics

Integration of Virtual and High Throughput Screening in Lead Discovery Settings

(2011) Timea Polgar et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods

(2011) Nagamani Sukumar et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Structure-based drug design to augment hit discovery

(2011) Subha Kalyaanamoorthy et al.   DRUG DISCOVERY TODAY

Integrating structure-based and ligand-based approaches for computational drug design

(2011) Gregory L Wilson et al.   Future Medicinal Chemistry

Pharmer: Efficient and Exact Pharmacophore Search

(2011) David Ryan Koes et al.   Journal of Chemical Information and Modeling

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Link between Allosteric Signal Transduction and Functional Dynamics in a Multisubunit Enzyme:S-Adenosylhomocysteine Hydrolase

(2011) Yoonji Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SwissDock, a protein-small molecule docking web service based on EADock DSS

(2011) A. Grosdidier et al.   NUCLEIC ACIDS RESEARCH

Characterization and Transcriptome Analysis of Mycobacterium tuberculosis Persisters

(2011) I. Keren et al.   mBio

Algorithm improvements for molecular dynamics simulations

(2011) Per Larsson et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Inhibition Studies of Mycobacterium tuberculosis Salicylate Synthase (MbtI)

(2010) Alexandra Manos-Turvey et al.   ChemMedChem

Inhibitors of the Salicylate Synthase (MbtI) from Mycobacterium tuberculosis Discovered by High-Throughput Screening

(2010) Mahalakshmi Vasan et al.   ChemMedChem

Pharmacophore Based Drug Design Approach as a Practical Process in Drug Discovery

(2010) Qingzhi Gao et al.   Current Computer-Aided Drug Design

Emerging Methods for Ensemble-Based Virtual Screening

(2010) Rommie Amaro et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

3D-QSAR in Drug Design - A Review

(2010) Jitender Verma et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites

(2010) Peter Schmidtke et al.   JOURNAL OF MEDICINAL CHEMISTRY

Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

(2010) Paolo Tosco et al.   JOURNAL OF MOLECULAR MODELING

Predictive models for nucleoside bisubstrate analogs as inhibitors of siderophore biosynthesis in Mycobacterium tuberculosis: pharmacophore mapping and chemometric QSAR study

(2010) Nilesh R. Tawari et al.   MOLECULAR DIVERSITY

I-TASSER: a unified platform for automated protein structure and function prediction

(2010) Ambrish Roy et al.   Nature Protocols

fpocket: online tools for protein ensemble pocket detection and tracking

(2010) P. Schmidtke et al.   NUCLEIC ACIDS RESEARCH

e-LEA3D: a computational-aided drug design web server

(2010) D. Douguet   NUCLEIC ACIDS RESEARCH

Ongoing and future developments at the Universal Protein Resource

(2010)   NUCLEIC ACIDS RESEARCH

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

(2010) Sheng-You Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Portrait of a Pathogen: The Mycobacterium tuberculosis Proteome In Vivo

(2010) Nicole A. Kruh et al.   PLoS One

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

(2010) Sean Ekins et al.   TRENDS IN MICROBIOLOGY

TB database 2010: Overview and update

(2010) James E. Galagan et al.   TUBERCULOSIS

The MycoBrowser portal: A comprehensive and manually annotated resource for mycobacterial genomes

(2010) Adamandia Kapopoulou et al.   TUBERCULOSIS

Chemical space as a source for new drugs

(2010) Jean-Louis Reymond et al.   MedChemComm

Fpocket: An open source platform for ligand pocket detection

(2009) Vincent Le Guilloux et al.   BMC BIOINFORMATICS

Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors

(2009) Dennis M. Krüger et al.   ChemMedChem

Structure-Based Virtual Ligand Screening: Recent Success Stories

(2009) Bruno Villoutreix et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection

(2009) Aysha Al Khalifa et al.   Journal of Chemical Information and Modeling

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

(2009) Jason B. Cross et al.   Journal of Chemical Information and Modeling

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Three-Dimensional Pharmacophore Methods in Drug Discovery

(2009) Andrew R. Leach et al.   JOURNAL OF MEDICINAL CHEMISTRY

I-TASSER: Fully automated protein structure prediction in CASP8

(2009) Yang Zhang   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Fast and accurate automatic structure prediction with HHpred

(2009) Andrea Hildebrand et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Exploring the Free Energy Landscape: From Dynamics to Networks and Back

(2009) Diego Prada-Gracia et al.   PLoS Computational Biology

Predicting Protein Ligand Binding Sites by Combining Evolutionary Sequence Conservation and 3D Structure

(2009) John A. Capra et al.   PLoS Computational Biology

I-TASSER server for protein 3D structure prediction

(2008) Yang Zhang   BMC BIOINFORMATICS

Integrating Structure- and Ligand-Based Virtual Screening: Comparison of Individual, Parallel, and Fused Molecular Docking and Similarity Search Calculations on Multiple Targets

(2008) Lu Tan et al.   ChemMedChem

Applications of 2D Descriptors in Drug Design: A DRAGON Tale

(2008) Aliuska Helguera et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

What has virtual screening ever done for drug discovery?

(2008) David E Clark   Expert Opinion on Drug Discovery

Opportunities and Challenges for HIV Care in Overlapping HIV and TB Epidemics

(2008)   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

Comparison of Similarity Coefficients for Clustering and Compound Selection

(2008) Maciej Haranczyk et al.   Journal of Chemical Information and Modeling

CHARMMing: A New, Flexible Web Portal for CHARMM

(2008) Benjamin T. Miller et al.   Journal of Chemical Information and Modeling

Elucidating Isoniazid Resistance Using Molecular Modeling

(2008) Habibah A. Wahab et al.   Journal of Chemical Information and Modeling

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recommendations for evaluation of computational methods

(2008) Ajay N. Jain et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

RosettaLigand Docking with Full Ligand and Receptor Flexibility

(2008) Ian W. Davis et al.   JOURNAL OF MOLECULAR BIOLOGY

PharmaGist: a webserver for ligand-based pharmacophore detection

(2008) D. Schneidman-Duhovny et al.   NUCLEIC ACIDS RESEARCH

TB database: an integrated platform for tuberculosis research

(2008) T. B. K. Reddy et al.   NUCLEIC ACIDS RESEARCH

STRING 8--a global view on proteins and their functional interactions in 630 organisms

(2008) L. J. Jensen et al.   NUCLEIC ACIDS RESEARCH

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE