(Q28278411)

Virtual ligand screening: strategies, perspectives and limitations

21 January 2018

1 reference

Recent advances in computer-aided drug design

31 March 2020

1 reference

Efficient drug lead discovery and optimization

31 March 2020

1 reference

Virtual screening strategies in drug discovery

31 March 2020

1 reference

Recent advances in drug design methods: where will they lead?

31 March 2020

1 reference

Combinatorial thinking in chemistry and biology

31 March 2020

1 reference

Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases

31 March 2020

1 reference

ZINC--a free database of commercially available compounds for virtual screening

31 March 2020

1 reference

The importance of discerning shape in molecular pharmacology

31 March 2020

1 reference

Chemogenomics: an emerging strategy for rapid target and drug discovery

31 March 2020

1 reference

Network pharmacology: the next paradigm in drug discovery

31 March 2020

1 reference

Protein simulation and drug design

31 March 2020

1 reference

Calculation of protein-ligand binding affinities.

31 March 2020

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Do enthalpy and entropy distinguish first in class from best in class?

31 March 2020

1 reference

Managing protein flexibility in docking and its applications

31 March 2020

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SFCscore: scoring functions for affinity prediction of protein-ligand complexes.

31 March 2020

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Scoring functions--the first 100 years.

31 March 2020

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Designing ligands to bind proteins

31 March 2020

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Anton, a special-purpose machine for molecular dynamics simulation

31 March 2020

1 reference

Grid computing in large pharmaceutical molecular modeling

31 March 2020

1 reference

Long-timescale molecular dynamics simulations of protein structure and function.

31 March 2020

1 reference

Distilling free-form natural laws from experimental data

31 March 2020

1 reference

Self-organizing maps in drug discovery: compound library design, scaffold-hopping, repurposing

31 March 2020

1 reference

How wrong can we get? A review of machine learning approaches and error bars

31 March 2020

1 reference

Machine learning in virtual screening.

31 March 2020

1 reference

Computer-based de novo design of drug-like molecules

31 March 2020

1 reference

Voyages to the (un)known: adaptive design of bioactive compounds

31 March 2020

1 reference

In silico prediction of drug properties

31 March 2020

1 reference

Computational chemistry-driven decision making in lead generation

31 March 2020

1 reference

Novel paradigms for drug discovery: computational multitarget screening

31 March 2020

1 reference

Synergies of virtual screening approaches

31 March 2020

1 reference

Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening

31 March 2020

1 reference

Theoretical and practical considerations in virtual screening: a beaten field?

31 March 2020

1 reference

Virtual screening in drug discovery -- a computational perspective

31 March 2020

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What do we know and when do we know it?

31 March 2020

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Recommendations for evaluation of computational methods

31 March 2020

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Community benchmarks for virtual screening

31 March 2020

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Predictive QSAR modeling workflow, model applicability domains, and virtual screening

31 March 2020

1 reference

Essential factors for successful virtual screening

31 March 2020

1 reference

Virtual screening and its integration with modern drug design technologies.

31 March 2020

1 reference

Natural products as sources of new drugs over the last 25 years

31 March 2020

1 reference

Natural products in drug discovery

31 March 2020

1 reference

Scaffold diversity of natural products: inspiration for combinatorial library design

31 March 2020

1 reference

Biology-inspired synthesis of compound libraries

31 March 2020

1 reference

A Synthesis Strategy Yielding Skeletally Diverse Small Molecules Combinatorially

31 March 2020

1 reference

Inhibitors of HIV-1 protease by using in situ click chemistry

31 March 2020

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Assessment of structural diversity in combinatorial synthesis

31 March 2020

1 reference

Drug discovery and natural products: end of an era or an endless frontier?

31 March 2020

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Thinking outside the flask

31 March 2020

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31 March 2020

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Recent developments in de novo design and scaffold hopping

31 March 2020

1 reference

12 December 2020

Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

1 reference

12 December 2020

From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective

1 reference

12 December 2020

Click Chemistry: Diverse Chemical Function from a Few Good Reactions

1 reference

12 December 2020

Virtual screening - what does it give us?

1 reference

12 December 2020

Virtual screening for the discovery of bioactive natural products

1 reference

12 December 2020

Chemogenomics in drug discovery

1 reference

12 December 2020