(Q39681302)

13 September 2017

title

Designing the molecular future (English)

1 reference

13 September 2017

1

Gisbert Schneider

1 reference

13 September 2017

publication date

30 November 2011

1 reference

Journal of Computer - Aided Molecular Design

13 September 2017

published in

1 reference

13 September 2017

volume

26

1 reference

13 September 2017

issue

1

1 reference

13 September 2017

page(s)

115-120

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-011-9485-2

13 September 2017

exact match

0 references

cites work

Designing novel nicotinic agonists by searching a database of molecular shapes.

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

CAVEAT: a program to facilitate the design of organic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Functionality maps of binding sites: a multiple copy simultaneous search method

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

A geometric approach to macromolecule-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Update on computer-aided drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Current computational tools for de novo ligand design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Modern computational chemistry and drug discovery: structure generating programs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Structure-based drug design: computational advances.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Computer design of bioactive molecules: a method for receptor-based de novo ligand design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Confirmation of usefulness of a structure construction program based on three-dimensional receptor structure for rational lead generation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

The computer program LUDI: a new method for the de novo design of enzyme inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Computational approaches for fragment-based and de novo design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Computer-based de novo design of drug-like molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Design of multitarget activity landscapes that capture hierarchical activity cliff distributions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Compounds designed to fit a site of known structure in human haemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Species differences in the binding of compounds designed to fit a site of known structure in adult human haemoglobin

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Discovery of a novel HCV helicase inhibitor by a de novo drug design approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Selection, synthesis, and structure-activity relationship of tetrahydropyrido[4,3-d]pyrimidine-2,4-diones as human GnRH receptor antagonists

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

A medicinal chemist's guide to molecular interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Hit and lead generation: beyond high-throughput screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Virtual screening: an endless staircase?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Searching for pharmacophores in large coordinate data bases and its use in drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Protein structure-based design of potent orally bioavailable, nonpeptide inhibitors of human immunodeficiency virus protease

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Combinatorial docking and combinatorial chemistry: design of potent non-peptide thrombin inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Aspartic protease inhibitors designed from computer-generated templates bind as predicted.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Structure-based generation of a new class of potent Cdk4 inhibitors: new de novo design strategy and library design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

A novel approach for the development of selective Cdk4 inhibitors: library design based on locations of Cdk4 specific amino acid residues

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Structure-based de novo design, synthesis, and biological evaluation of non-azole inhibitors specific for lanosterol 14alpha-demethylase of fungi

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

PRO_SELECT: combining structure-based drug design and array-based chemistry for rapid lead discovery. 2. The development of a series of highly potent and selective factor Xa inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

De novo ligand design to partially flexible active sites: application of the ReFlex algorithm to carboxypeptidase A, acetylcholinesterase, and the estrogen receptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9485-2

SYNOPSIS: SYNthesize and OPtimize System in Silico

21 January 2018

1 reference

12 December 2020

Recent developments in de novo design and scaffold hopping

1 reference

12 December 2020

Combinatorial and computational approaches in structure-based drug design

1 reference

12 December 2020

High-throughput chemistry and structure-based design: survival of the smartest

1 reference

12 December 2020

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

1 reference

12 December 2020

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

1 reference

12 December 2020

Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript

1 reference

12 December 2020

Automated site-directed drug design: the formation of molecular templates in primary structure generation

1 reference

12 December 2020

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

1 reference

12 December 2020

10.1007/S10822-011-9485-2

Identifiers

DOI

1 reference

journals/jcamd/Schneider12

13 September 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference