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Biological Sciences

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Simon Grimshaw added documents to this group

Supporting Information Active Site Pressurization : A New Tool for Structure-Guided Drug Design

Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst.

The future of molecular dynamics simulations in drug discovery.

Properties and Architecture of Drugs and Natural Products Revisited

Introduction to Similarity Searching in Chemistry *

25th May, 2012

Simon Grimshaw added documents to this group

A medicinal chemist's guide to molecular interactions.

A medicinal chemist's guide to molecular interactions.

25th May, 2012

Simon Grimshaw I seem to have added this twice.

25th May

Markus Kossner added documents to this group

CAVEAT: a program to facilitate the design of organic molecules.

Docking of ATP to Ca-ATPase: considering protein domain motions.

Ligand binding strategies of human serum albumin: How can the cargo be utilized?

Mathematical correction for fingerprint similarity measures to improve chemical retrieval.

Development and use of hydrophobic surface area (HSA) descriptors for computer-assisted quantitative structure-activity and structure-property relationship studies.

21st November, 2011

Markus Kossner added documents to this group

Surface descriptors for protein-ligand affinity prediction.

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters.

Is it possible to increase hit rates in structure-based virtual screening by pharmacophore filtering? An investigation of the advantages and pitfalls of post-filtering.

Inkjet Printing Methodologies for Drug Screening

Assessing the discriminatory power of scoring functions for virtual screening.

18th November, 2011

Markus Kossner added documents to this group

Discovery of innovative small molecule therapeutics.

Sildenafil is a strong activator of mammalian carbonic anhydrase isoforms I-XIV.

17th November, 2011

Created by Markus Kossner

17th November, 2011

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Owned by Markus Kossner

Researcher (at a non-Academic Institution)

Biological Sciences

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