Standout Papers
- Computer-assisted synthetic analysis. Techniques for efficient long-range retrosynthetic searches applied to the Robinson annulation process (1980)
- Computer-Assisted Synthetic Analysis. Long-Range Search Procedures for Antithetic Simplification of Complex Targets by Application of the Halolactonization Transform (1980)
Citation Impact
Citing Papers
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
Rapid protein fold determination using unassigned NMR data
2003 StandoutNobel
Computer‐Assisted Synthetic Planning: The End of the Beginning
2016
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
2009
De novo design of structure-directing agents for the synthesis of microporous solids
1996 Nature
Beware of docking!
2014
Iridium‐Catalyzed Asymmetric Intramolecular Allylic Amidation: Enantioselective Synthesis of Chiral Tetrahydroisoquinolines and Saturated Nitrogen Heterocycles
2011 StandoutNobel
Structure of the BamC Two-Domain Protein Obtained by Rosetta with a Limited NMR Data Set
2011 StandoutNobel
Treatment of health-care-associated infections caused by Gram-negative bacteria: a consensus statement
2008
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
2002
Protein NMR Structure Determination with Automated NOE Assignment Using the New Software CANDID and the Torsion Angle Dynamics Algorithm DYANA
2002 StandoutNobel
A Fast Flexible Docking Method using an Incremental Construction Algorithm
1996 Standout
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents
2011
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement
1995
Automating drug discovery
2017
HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site
1994
Machine learning for molecular and materials science
2018 StandoutNature
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
2002
Synthetic applications of aliphatic unsaturated α-H-α-amino acids
2005
Automated Peak Picking and Peak Integration in Macromolecular NMR Spectra Using AUTOPSY
1998 StandoutNobel
High-performance medicine: the convergence of human and artificial intelligence
2018 Standout
Planning chemical syntheses with deep neural networks and symbolic AI
2018 Nature
SureChEMBL: a large-scale, chemically annotated patent document database
2015
Mild Copper‐Catalyzed Vinylation Reactions of Azoles and Phenols with Vinyl Bromides
2006
Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs
1998
X-LIGAND: an application for the automated addition of flexible ligands into electron density
2001
A review of protein-small molecule docking methods
2002
Polyoxometalate clusters, nanostructures and materials: From self assembly to designer materials and devices
2006 Standout
Solution-phase counterion effects in supramolecular and mechanostereochemical systems
2010 StandoutNobel
Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
2014
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
2007
Interactions with Aromatic Rings in Chemical and Biological Recognition
2003 Standout
RosettaLigand Docking with Full Ligand and Receptor Flexibility
2008 StandoutNobel
Features and development of Coot
2010 Standout
Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field
2013
Placement of medium-sized molecular fragments into active sites of proteins
1996
Discovering faster matrix multiplication algorithms with reinforcement learning
2022 StandoutNatureNobel
Hospital-Acquired Infections Due to Gram-Negative Bacteria
2010 Standout
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
[9] Automated assignment of multidimensional nuclear magnetic resonance spectra
1994
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009 Standout
Structure-based drug design to augment hit discovery
2011
Automated structure determination from NMR spectra
2008
Structural design principles for self-assembled coordination polygons and polyhedra
2012
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 Standout
De novo structure-based design of anion receptors
2010
Flexible ligand docking using a genetic algorithm
1995
Current methods for site-directed structure generation
1994
Copper-Mediated Coupling Reactions and Their Applications in Natural Products and Designed Biomolecules Synthesis
2008 Standout
Prediction of Synthetic Accessibility Based on Commercially Available Compound Databases
2014
Catalytic Asymmetric Additions of Enol Silanes to In Situ Generated Cyclic, AliphaticN‐Acyliminium Ions
2021 StandoutNobel
Chemistry of Polyvalent Iodine
2008 Standout
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
2009
Bis- and Trisindolylmethanes (BIMs and TIMs)
2009 Standout
Stereocontrolled Synthesis of a Nonracemic Vitamin B12 A−B-Semicorrin
1997 StandoutNobel
Hydroamination: Direct Addition of Amines to Alkenes and Alkynes
2008 Standout
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
2015
Synthesis and Functionalization of Indoles Through Palladium-catalyzed Reactions
2005 Standout
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
2004 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Recent developments in indole ring synthesis—methodology and applications
2000 Standout
The Sonogashira Reaction: A Booming Methodology in Synthetic Organic Chemistry
2007 Standout
Chemical space as a source for new drugs
2010
The Hydrothermal Synthesis of Zeolites: History and Development from the Earliest Days to the Present Time
2003 Standout
Hypervalent Iodine in Synthesis 73: A New Stereoselective Synthesis of 1-(1-alkenyl) Benzotriazoles by the reaction of Alkenyl(phenyl)iodonium Salts with Benzotriazole
2002
Advances in the Chemistry of Tetrahydroquinolines
2011 Standout
Catalytic Dehydrogenative Cross-Coupling: Forming Carbon−Carbon Bonds by Oxidizing Two Carbon−Hydrogen Bonds
2011 Standout
RECAPRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry
1998
Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps
2006
Computer-Assisted Analysis in Organic Synthesis
1985 StandoutScienceNobel
Recent Developments in the Preparation and Chemistry of Metallacycles and Metallacages via Coordination
2015 Standout
Chiral Heterocycles by Iminium Ion Cyclization
2004
Accurate Automated Protein NMR Structure Determination Using Unassigned NOESY Data
2009 StandoutNobel
Structure-based discovery of β 2 -adrenergic receptor ligands
2009 StandoutNobel
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models
2017
PubChem 2019 update: improved access to chemical data
2018 Standout
Cyclizations of N-Acyliminium Ions
2004 Standout
What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs?
1996
The Combinatorial Synthesis of Bicyclic Privileged Structures or Privileged Substructures
2003 Standout
The Properties of Known Drugs. 1. Molecular Frameworks
1996 Standout
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
2017
Aufbau der Ligandsysteme des C, D‐Tetradehydrocorrins und Isobakteriochlorins durch Sulfidkontraktion. Kurzmitteilung
1981
Discovering High-Affinity Ligands for Proteins: SAR by NMR
1996 StandoutScience
Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples
2012 StandoutNobel
Transition-Metal-Catalyzed Addition of Heteroatom−Hydrogen Bonds to Alkynes
2004 Standout
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
From 2000 to Mid-2010: A Fruitful Decade for the Synthesis of Pyrazoles
2011 Standout
The Catalytic Asymmetric Fischer Indolization
2011 StandoutNobel
Cu-Catalyzed Azide−Alkyne Cycloaddition
2008 StandoutNobel
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
1998 Standout
Was läßt sich aus der molekularen Erkennung in Protein‐Ligand‐Komplexen für das Design neuer Wirkstoffe lernen?
1996
Spontaneous formation of ordered structures in thin films of metals supported on an elastomeric polymer
1998 StandoutNature
Works of A. Peter Johnson being referenced
SPROUT: Recent developments in the de novo design of molecules
1994
SPROUT: A program for structure generation
1993
A novel method of aligning molecules by local surface shape similarity
2000
Macrocyclic inhibitors of the bacterial cell wall biosynthesis enzyme mur D
2003
eHiTS: A new fast, exhaustive flexible ligand docking system
2006
Software tools for structure based rational drug design
2003
Computer‐aided synthesis design: 40 years on
2011
Starting material oriented retrosynthetic analysis in the LHASA program. 1. General description
1992
SPROUT: 3D Structure Generation Using Templates
1995
A total synthesis of gelsemine: synthesis of a key tetracyclic intermediate
1994
Novel metallation of benzotriazoles and its utility in the synthesis of 4-substituted oxindoles
1995
Computer-assisted synthetic analysis. Techniques for efficient long-range retrosynthetic searches applied to the Robinson annulation process
1980 StandoutNobel
CLiDE Pro: The Latest Generation of CLiDE, a Tool for Optical Chemical Structure Recognition
2009
Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
2009
SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility
1995
Molecular Complexity Analysis of de Novo Designed Ligands
2006
Resolution and thermal racemisation of nickel 1,19-dimethyltetradehydrocorrin salts
1971
Synthesis of hindered spiro-oxindoles by photolysis of 1-(1-alkenyl)benzotriazoles
1999
Starting material oriented retrosynthetic analysis in the LHASA program. 3. Heuristic estimation of synthetic proximity
1992
An artificial neural network for classifying cross peaks in two-dimensional NMR spectra
1992
A general synthesis of 1-(1-alkenyl)benzotriazoles
1999
Computer-Assisted Synthetic Analysis. Long-Range Search Procedures for Antithetic Simplification of Complex Targets by Application of the Halolactonization Transform
1980 StandoutNobel